55636313 -OEChem-04252408243D 44 46 0 0 0 0 0 0 0999 V2000 -3.8199 -0.0222 1.0849 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 1.7796 -1.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.4181 2.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -2.6172 -1.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -2.3173 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 -2.5871 0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 -0.3183 -0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 -3.2311 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -3.6867 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -0.9676 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.0079 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -2.1365 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.4005 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 1.0412 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 -0.8225 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -0.1337 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.9259 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 0.2371 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 2.7383 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 2.0587 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.1113 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 3.7257 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 3.3925 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 1.5319 -2.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -0.5128 3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -4.1043 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.7618 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 -4.1825 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -4.4047 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -2.7471 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -2.1048 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -1.5395 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -0.3144 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 3.0058 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 1.8094 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 1.9373 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 4.7673 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 4.1738 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7927 0.5668 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 1.6328 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 2.3046 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -0.4723 3.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -1.5260 3.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4913 -0.2112 4.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 55636313 > 0.8 > 2 172 36 158 146 222 281 127 272 110 225 254 216 214 184 175 182 150 115 23 258 197 212 97 195 141 283 196 171 42 40 88 103 259 143 237 44 105 276 185 274 221 149 72 123 206 235 261 227 99 144 246 101 217 229 264 165 219 7 190 215 142 242 77 251 100 31 148 79 234 1 131 35 230 108 59 177 39 8 226 75 224 180 156 68 162 204 106 268 21 253 98 280 249 30 155 82 186 270 210 52 240 47 29 117 83 244 136 241 201 267 160 151 194 46 84 236 41 112 245 198 147 192 137 282 145 243 12 228 26 247 220 218 140 45 173 176 271 27 203 200 152 3 257 109 208 121 34 71 78 211 161 87 193 104 135 124 188 130 153 48 248 20 134 209 129 18 238 67 102 213 93 76 265 13 178 159 6 239 231 114 33 51 132 279 266 85 81 174 154 179 255 113 125 119 92 16 60 232 9 202 66 191 138 25 223 73 233 49 38 89 167 64 95 96 187 107 58 207 205 120 24 63 62 181 166 53 273 65 275 199 43 10 14 80 163 170 70 157 118 122 15 169 189 164 256 133 168 56 260 126 128 262 11 183 17 263 50 54 69 94 252 57 139 90 111 74 55 116 269 37 4 277 5 19 61 91 250 86 278 32 28 22 > 34 1 -0.08 10 0.46 11 0.09 12 0.54 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.36 30 0.4 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.85 6 -0.73 7 -0.57 8 0.37 9 0.3 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 10 cation 5 1 7 10 13 14 rings 6 11 15 16 17 18 21 rings 6 13 14 19 20 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0350F15900000002 > 72.4214 > 45.744 > 10165383 225 17986418661743705409 10369192 42 16483308412198391232 10498660 4 18339082712859027871 1100329 8 17834128811433518735 12156800 1 15256728329700965099 12173636 292 18268991995158492893 12553582 1 18267028447779424215 12788726 201 18334859480497091547 128993 33 18059295357584750125 13009979 54 17898545795895631450 13642711 20 14903136523122890928 13965767 371 18042959866297803748 14081887 123 18270954756209366857 14713325 29 18048629146124717198 14787075 74 16738916299221825434 14955137 171 17689188967935218987 151778 21 17835826113383219905 161222 619 17056367219569386689 17921350 177 16882447238717562084 18981168 100 18058438808062181737 19930381 70 14234624880521311764 20715895 44 17680676295810055461 22149856 69 18124878959637238609 23419403 2 15890760202625271346 23559900 14 17832992646454514549 238 59 17690262830186465853 238918 7 15950725380334206412 350125 39 18268156348888176367 3524813 1 17630609144111514546 3797600 57 17896050990826358592 5252454 2 18130239146633690411 6287921 2 18192174619177599901 7097593 13 17606384467709953336 7808743 9 18341060699849333140 > 485.79 6.88 4.51 2.54 0 1.14 -1.93 -3.57 -0.73 -3.79 1.67 3.86 -0.39 -1.28 > 1029.378 > 273.7 > 2 5 10 $$$$