5336330 -OEChem-04262409073D 50 52 0 0 0 0 0 0 0999 V2000 -1.7900 0.8474 -0.9787 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.3428 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 1.9556 -1.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 -3.3818 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -0.7324 1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -0.7481 -0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 -0.8378 -0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -1.6612 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -0.6501 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 0.1218 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 -1.2003 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 0.9673 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 0.2503 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -3.0206 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.6316 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 0.9324 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 0.2055 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 1.2627 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 -4.0922 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 0.6592 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.0063 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0379 1.1866 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4763 2.2436 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7308 2.2056 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 1.5872 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3664 -0.5242 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -0.2060 2.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 1.3007 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.2755 3.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2186 0.0852 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -1.8253 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3051 -1.6667 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 1.4057 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 -0.5838 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 1.2963 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -3.8211 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -4.2021 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -5.0506 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0148 1.1568 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 3.0314 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4693 2.9681 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 2.5328 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 -1.2849 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 0.1226 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -1.3001 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 2.0062 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -0.0308 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 1.3692 3.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -0.1261 4.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2116 -0.1863 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 26 1 0 0 0 0 7 30 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 5336330 > 1 > 1 127 129 81 32 237 86 57 160 253 264 93 146 243 255 220 41 122 207 262 77 181 126 252 272 47 4 179 130 151 172 156 242 222 217 62 169 238 285 254 144 94 256 20 142 71 204 120 45 85 8 192 61 111 230 214 3 165 266 35 83 17 283 173 132 39 277 180 260 164 215 259 219 31 168 270 212 155 145 139 76 65 66 141 175 218 201 197 24 182 5 25 202 133 274 178 10 170 138 118 190 84 152 34 14 236 38 176 226 42 233 16 240 171 280 143 267 147 162 125 101 247 22 140 80 36 195 33 128 232 48 115 209 163 96 9 119 109 258 196 265 112 28 136 271 263 110 72 148 50 187 87 103 114 116 102 229 82 174 6 117 177 189 210 199 244 223 249 261 44 64 75 248 234 67 54 159 191 186 231 21 225 153 69 282 276 49 257 188 281 206 150 92 135 99 108 224 278 183 37 73 40 63 194 27 245 123 239 70 250 268 100 51 273 12 251 95 131 46 221 279 13 124 74 157 228 275 78 113 89 246 137 88 19 59 104 193 203 208 106 205 149 213 30 185 79 68 56 52 134 241 43 15 269 105 53 167 90 227 2 166 284 198 211 121 29 97 107 161 18 200 11 98 154 235 91 158 23 55 216 7 26 60 184 58 > 41 1 -0.08 10 -0.05 11 -0.15 12 0.64 13 0.1 14 0.6 15 0.03 16 -0.18 17 -0.15 18 -0.15 19 0.06 2 -0.43 20 0.03 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.28 28 -0.15 3 -0.57 30 0.16 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 5 -0.57 50 0.15 6 -0.58 7 -0.62 8 -0.09 9 0.12 > 9 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 5 1 8 9 10 11 rings 6 13 17 18 22 23 24 rings 6 7 20 25 26 28 30 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 00516D0A00000001 > 95.3859 > 45.672 > 10165383 225 18412826854987057993 10670039 82 18272647910218302809 10674148 151 18261112959653407162 10835480 77 18129940195788973648 11524674 6 16153431662042614865 11578080 2 18127686243932994336 11796584 16 18272372005808867974 12107183 9 18333733537224111244 12166972 35 12895065236948832011 12236239 1 18187366557713494996 12616971 3 17168424965057719780 12788726 201 17203051768555329706 12977781 61 17488205797125190039 13540713 5 17752779196698444077 13911987 19 15984831492467262852 13947920 75 18409726270677524649 14767858 380 11455886962155499589 15021287 119 17167865300538255669 15131766 46 16156548901850435197 15183329 4 18202005404339381752 15297060 5 18343024389552562811 15439362 3 18194967340780326447 15537594 2 17458054972066736170 15849732 13 18187366527996773221 15927050 60 18412261731675840135 17349148 13 12823303411475309895 18608769 82 18201441432864661263 18681886 176 18408599293092775061 19141452 34 18334857259904197334 19309040 13 16735829867699653054 19319366 153 17240197725122396866 20554085 129 18131058308766854987 20681677 155 18409164445762935078 21033648 29 17632001053107459034 21403212 168 18261108548305321669 21623969 137 15502375608256801625 23522609 53 17750255732146556972 23559900 14 18129934701860884417 23569917 315 18408612478738053815 24893992 56 18059852854085013033 249057 3 18410577292941219508 3009799 131 16056878018152409616 3178227 256 15647058161839727532 3633792 109 18200880552077414279 4073 2 18338236080933072262 4093350 32 18113897105299766442 4325135 7 11530485523275265412 437795 51 16515970263698907498 484989 97 13038318446969757021 5104073 3 17969503899675020180 5385378 56 18265904562428651087 563151 248 17967534575412204818 59755656 520 18342170064648934631 6009941 240 18272090526299351722 6058803 2 17609507364358921660 6328613 192 18412826910458123180 7226269 152 17846223237137624793 > 587.8 17.55 2.84 1.89 4.12 3.47 -1.93 -10.02 1.21 -3.47 -0.03 0.62 -0.51 -0.59 > 1257.585 > 325.3 > 2 5 10 $$$$