46951535 -OEChem-04262420343D 48 51 0 0 0 0 0 0 0999 V2000 5.9275 -1.7990 -1.7455 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.6674 0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -0.7843 0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 0.3167 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -1.9720 0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 1.6114 -1.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 0.2524 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -0.8726 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 0.3732 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 0.1118 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 1.4822 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1353 -0.9390 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -0.6537 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 -0.8147 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.9660 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3337 0.6472 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 3.6125 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 -0.8836 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -1.3461 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -0.5934 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5932 2.9050 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -1.2374 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 0.4173 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 2.9371 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 -0.3479 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -1.4076 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2076 -0.6551 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -1.0619 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 0.6855 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 1.2215 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 -1.6358 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -2.9033 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 1.2436 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 4.6460 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -1.4778 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -1.6184 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -0.2725 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 3.8827 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 2.1300 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.8905 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -0.4521 -2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -1.9508 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -1.7833 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 3.3377 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 0.8336 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4335 -0.5269 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -0.3857 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -1.1098 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 11 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 15 32 1 0 0 0 0 16 23 1 0 0 0 0 16 33 1 0 0 0 0 17 24 2 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 20 27 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 46951535 > 0.8 > 1 244 160 26 117 148 181 73 138 122 170 97 149 53 246 219 152 161 159 109 204 68 154 224 98 243 151 202 223 254 50 40 190 143 129 212 256 198 83 180 251 142 177 141 136 248 76 140 100 220 191 210 183 241 247 125 77 179 255 131 48 47 126 237 106 103 226 217 233 22 59 235 86 112 186 240 211 111 231 164 85 93 121 13 108 146 123 229 147 32 195 221 242 110 10 174 201 185 89 120 216 49 238 84 54 172 188 29 252 213 168 42 214 166 95 139 90 205 23 209 249 92 192 78 163 43 51 80 200 118 215 137 69 7 124 156 178 239 34 114 157 113 6 245 184 57 203 82 134 14 31 27 52 75 171 206 115 150 70 228 116 74 33 65 45 107 165 222 175 218 17 79 119 21 105 127 193 15 230 253 38 225 99 236 128 11 8 208 25 189 133 182 167 64 135 199 176 30 28 60 232 87 19 169 196 9 20 130 72 197 46 187 234 250 18 63 81 35 61 207 173 144 104 227 58 158 194 162 96 56 37 44 39 153 16 91 12 66 41 67 102 62 155 71 132 36 145 24 101 88 55 2 94 3 4 5 > 38 1 -0.19 10 -0.14 11 0.13 13 -0.14 14 0.72 15 0.16 16 -0.15 17 -0.3 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 0.26 22 0.14 23 -0.15 24 0.08 25 -0.15 26 0.19 27 -0.15 28 -0.15 3 -0.87 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.57 7 0.36 9 0.51 > 5 > 8 1 3 donor 1 4 acceptor 3 2 6 11 cation 4 3 4 5 14 cation 5 2 6 11 17 24 rings 6 10 13 16 18 23 25 rings 6 12 19 20 26 27 28 rings 6 4 5 7 8 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC6C6F00000001 > 81.0189 > 40.597 > 10050765 1 18118126002797678147 10673678 19 16226916431185719806 10675989 125 18118132596253655052 10816530 90 18114188588194121116 1100329 8 18335420205183096466 11578080 2 17315085582692143926 11646440 116 18412546487642340504 12166972 35 18343865506703820609 12236239 1 18059855069665619307 12403259 415 17385434441419004223 12516196 113 18342173345486879658 12616971 3 18341891922724834479 13140716 1 18187928451136668635 13540713 4 17898306140777864610 13590594 115 18336544924032259833 13782708 43 17676210199753061531 13835254 42 18198904717573392112 13899415 154 18259991444401908154 14068700 675 18271529702281239928 14170010 4 18336261323114906760 14849402 71 18339641260281878672 14955137 171 18343585131280818290 15021287 119 18413388735641328797 15183329 4 18187367622965650135 15238133 3 17917718989635034113 15475509 8 18269568160536191606 15849732 13 17917709093476385726 16090146 7 18129962138044069074 17980427 26 17627211691953002124 18222031 100 18411418384897543242 18681886 176 18201710769704579043 20028762 73 18342737407942871415 20612939 158 18335139825797319445 20642791 239 17387441076057257428 21033648 144 18115580586614329967 21641784 216 17677624059783777660 21709351 56 18409722938120363813 21792961 116 17531531975935383242 23536379 177 16917345918330112315 23559900 14 18335978774380333723 23569914 2 14420917029417358198 23569943 247 18054232016213946139 24771293 8 18270949246288949232 249057 3 18343298172285141439 3178227 256 18186243913792789683 3411729 13 18189612933901733872 350125 39 18259984847306190005 484989 97 18042421277266932571 5104073 3 18187931750415149451 513532 50 17632300146267481536 57359948 33 13758089480433710681 58260988 647 13912875351690074552 7495541 125 17313104150552744243 9971528 1 18272647948445129866 > 544.05 17.07 2.9 1.51 22.49 3.29 0.24 -6.92 0.48 -4.02 0.41 -0.28 -0.03 -1.28 > 1200.776 > 294.3 > 2 5 10 $$$$