60421339 -OEChem-04262405273D 50 51 0 1 0 0 0 0 0999 V2000 1.4746 1.3145 -1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -2.0917 -1.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 -1.4920 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -1.5462 0.6602 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -1.0271 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3104 -2.0763 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 0.3467 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 1.4471 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -2.8390 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -0.5681 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 0.5008 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 -1.5992 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.9844 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 2.7017 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 0.0753 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 1.7555 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 2.8560 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 0.6333 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 -1.4861 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.6159 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 0.1317 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -0.9280 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 1.7677 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.4920 -2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -0.9563 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -2.9531 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -2.4202 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -1.1082 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -3.5951 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -3.1323 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -2.9167 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 0.4127 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -0.4292 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -0.9475 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -0.3437 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 3.6010 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 1.8756 3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 3.8325 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -2.3145 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.4400 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 1.7024 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 0.1539 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6951 0.5553 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -1.3192 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 2.6826 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7467 1.5371 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 1.9747 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 2.2006 -3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 3.2384 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 2.8991 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 14 2 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 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 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 60421339 > 0.8 > 1 137 131 133 153 95 149 23 180 163 14 194 123 217 212 76 24 68 168 127 62 214 38 39 101 118 138 140 108 154 182 72 199 37 50 221 120 80 105 169 115 90 146 143 16 26 65 167 71 98 51 136 56 75 35 171 211 172 27 93 116 106 54 151 207 121 196 97 21 158 174 96 173 190 209 141 134 111 30 46 200 31 55 44 129 92 213 22 124 206 104 103 155 135 215 100 94 89 66 139 41 45 150 78 216 201 205 113 74 202 91 79 203 28 145 126 218 70 64 32 176 160 59 165 157 175 128 147 82 29 189 81 208 166 184 192 6 99 178 84 20 220 170 47 185 109 188 112 161 102 107 132 18 186 83 130 25 42 53 77 183 33 3 48 195 122 34 52 210 8 125 58 204 177 49 7 61 191 156 148 19 162 17 11 5 60 197 9 114 119 57 63 88 142 2 43 187 67 85 179 181 10 219 193 4 159 40 164 87 36 86 152 198 73 110 144 15 13 117 69 12 > 32 1 -0.36 10 0.27 11 -0.15 12 0.54 13 0.09 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 0.14 24 0.28 28 0.37 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 43 0.15 44 0.15 5 0.41 6 0.3 7 -0.14 8 0.08 9 0.27 > 7 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 6 13 15 18 19 21 22 rings 6 7 8 11 14 16 17 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0399F4DB00000001 > 82.8384 > 30.446 > 10165383 225 17834706024250260496 10366900 7 17821447959009491771 104564 63 17982171110955211736 11421498 54 14707209872938390812 11640471 11 16987985240872485725 12156800 1 17052218465570639852 12633257 1 18125970936984172128 12670545 47 17821721741731241543 12788726 201 18053387592074585178 128993 33 18116432737773934461 13134695 92 18130506345102289370 13224815 77 18189330337574016251 13726171 33 17314231064468236252 14347329 18 17170947051274200125 14713325 29 16669117132870417012 14787075 74 8645895881279105766 15081414 286 18271815601205607946 15163728 17 17694788819363143624 151778 21 18267880547362602265 1601671 61 18335141964617134350 17138139 8 16759120456690369236 17349148 13 15195283131758045887 17980427 23 15769768048881947642 18981168 100 18340196518222438691 19078846 21 17313092047266436249 21033648 29 18339912754075625785 23419403 2 18055889058357493416 23559900 14 18040441005754782455 350125 39 18198347457697458339 3797600 57 16592823085553829201 49207404 50 18189341328432315427 508706 21 17967805004308023765 5252454 2 17984714573461177745 6287921 2 18043823201757248415 6823239 73 17894638066844974277 > 472.21 8.69 3.19 2.01 6.63 0.6 -0.1 -1.09 -0.5 -2.61 0.18 -0.35 1.25 1.81 > 991.914 > 268.5 > 2 5 10 $$$$