58449116 -OEChem-05062417553D 49 52 0 1 0 0 0 0 0999 V2000 -3.9529 -1.5875 2.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0463 0.0931 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -0.7246 -1.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 -2.1577 0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -2.7597 -2.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -0.0244 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 1.0399 -1.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 0.2977 -0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8483 -0.4258 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 1.2147 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1085 1.1673 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -1.4253 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 0.9882 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.8468 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 2.2729 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 1.8200 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 1.5779 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 3.1045 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 2.8783 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 -3.2801 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 0.6418 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 0.4003 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -0.6691 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.4280 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 0.8196 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 -1.4179 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8145 -0.3525 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1664 -1.2166 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 -0.9816 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 0.2726 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6114 1.9027 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 1.7113 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 0.5470 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 0.1810 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 2.4672 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.1548 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 2.5375 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 3.9274 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 3.5321 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -4.2107 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 -3.2702 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -3.2385 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -2.5597 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 -3.6614 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -0.9151 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -2.0399 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 1.2999 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 0.0510 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 -1.6545 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 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 15 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 58449116 > 1.2 > 1 203 99 56 108 196 148 164 151 60 10 100 194 97 198 238 74 229 61 205 87 144 132 130 217 208 243 165 6 158 37 172 38 133 193 215 192 51 231 225 11 233 154 50 241 23 8 80 25 129 66 189 201 134 73 3 246 228 81 40 211 156 59 14 227 67 4 179 45 43 137 169 106 236 178 75 120 234 39 121 27 175 62 70 46 63 44 96 171 57 180 226 140 237 64 109 112 68 21 113 28 202 182 19 157 36 150 125 212 79 242 76 18 65 143 220 219 55 118 101 173 239 78 235 116 128 58 248 200 53 195 245 244 181 84 54 188 82 119 123 102 159 86 29 214 153 20 90 103 191 34 110 162 98 115 183 94 49 31 92 127 33 184 30 230 47 2 139 12 186 250 138 209 91 147 85 114 199 26 224 177 88 210 77 41 15 141 161 9 174 131 135 71 240 83 185 22 206 142 176 105 249 207 24 145 117 7 17 5 160 35 111 152 170 93 190 247 218 232 42 32 124 107 213 89 155 167 95 104 204 13 72 48 222 16 216 136 122 146 251 163 69 168 187 52 149 126 221 197 223 166 > 38 1 -0.57 10 -0.14 12 0.57 13 -0.15 14 0.56 15 -0.15 16 -0.14 17 0.2 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.49 22 0.19 23 -0.2 24 -0.11 25 0.4 26 -0.15 27 -0.3 28 -0.15 3 -0.7 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.42 43 0.4 44 0.4 45 0.15 46 0.15 47 0.06 48 0.15 49 0.15 5 -0.85 6 0.29 7 -0.62 8 0.39 9 0.06 > 4.6 > 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 6 7 25 cation 5 6 23 26 27 28 rings 6 10 13 15 16 18 19 rings 6 3 4 8 9 12 14 rings 6 6 7 22 23 24 25 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 037BDCDC00000001 > 77.7727 > 40.703 > 107951 10 17313095321023247491 11315181 36 18342454828906266869 11370993 144 15697735730341369540 11524674 6 17632854209563893879 12236239 1 18260268512842789668 12616971 3 17822587014390781180 12633257 1 17274832397194790833 12760667 363 18413387648566177461 12788726 201 18268700624492606705 14114206 34 18116130290772390215 14251740 79 18113339725475816226 14251757 5 18261395601875370250 14279260 333 18186799141880874770 14461889 52 18200863042751302650 14844126 61 18343581820124790377 14856354 85 18273217508342657870 14931854 50 18187628224960679327 15183329 4 17676486130064116706 15250474 111 18263354807748864810 17492 54 9510625394906245411 17844677 252 17846214449909201176 17857418 61 18335697222510877836 17913733 40 15984820394698531910 18927931 339 18343586230660531941 19311894 1 18268145534177148266 20775438 99 16757718012935765255 21403212 168 18271819978362910537 22393880 68 17168136858192989680 2303208 19 16916791743643411676 23428019 142 17967811673775484874 23466295 7 17968949733119591483 23559900 14 18339632442814168720 23569943 247 12966300293975587940 249057 3 18260825965006301637 25122255 55 18059864913915551390 3004659 81 18040710372859911584 3383291 50 18272085016162701479 397830 11 17631714068289010290 4073 2 18272092635444701142 469060 322 10015295918848711333 484985 159 18408329899943315291 497634 4 17240486926914084223 5104073 3 18273217499969735200 531348 171 17096638808378687628 5326457 24 18263078821824676386 559249 180 18336261245900577437 58260988 114 17531831111690625465 602551 16 18060134336839164332 6138700 20 18413100668248456663 70251023 43 17620460746893867359 7495541 125 18131627890440243592 999808 66 17676501557364721579 > 539.58 15.83 3.14 1.56 27.37 0.46 0.05 5.96 1.06 -4.35 -0.6 -1.18 0.51 -0.87 > 1187.771 > 287.5 > 2 5 10 $$$$