71551011 -OEChem-04162413463D 75 78 0 1 0 0 0 0 0999 V2000 -1.4572 1.9914 -1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 0.1415 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 0.2666 -0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.7580 -1.3161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 3.7212 -0.4571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -2.0425 2.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -5.1681 -1.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.6196 -0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 1.7077 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 0.8859 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 1.2374 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 2.4426 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 0.1892 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -0.3460 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 4.6901 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 4.6102 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 3.2549 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.3702 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 2.3501 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 -0.5934 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -1.7885 0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5887 -1.5727 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 0.7475 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 0.1982 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2885 -2.9322 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 2.2678 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 2.9884 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 2.3729 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 1.0142 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 1.7346 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 1.3124 1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 -2.7916 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7405 -3.8830 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -3.1318 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 -3.3748 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -4.0552 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -4.2980 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -4.6383 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 2.0067 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.3726 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 2.7537 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -0.2233 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -0.9654 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 4.5348 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 5.6815 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -1.6319 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 4.8485 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 5.3801 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 4.0038 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 3.1849 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 -1.0102 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 -0.4870 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -1.8551 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 -1.7065 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -1.1482 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8015 -0.6270 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 -3.3675 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -2.7943 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 2.4635 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 3.7484 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9531 0.2633 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 1.5383 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 3.2286 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 1.3509 1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -4.0362 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -3.4554 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -2.9629 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -1.3788 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -2.6844 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -3.1190 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 -5.5889 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0142 -5.8072 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -4.3188 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 -4.7489 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 -5.3558 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 21 1 0 0 0 0 6 67 1 0 0 0 0 6 68 1 0 0 0 0 7 33 1 0 0 0 0 7 71 1 0 0 0 0 7 72 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 13 24 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 32 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 56 1 0 0 0 0 25 33 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 36 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 35 70 1 0 0 0 0 36 38 2 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 71551011 > 1.6 > 2 5 59 184 147 163 50 136 118 19 187 78 48 102 180 199 85 32 115 205 86 87 162 145 161 95 30 70 27 24 133 202 22 171 98 182 109 168 185 103 141 158 92 21 178 56 139 148 16 8 33 35 9 194 173 11 150 104 175 142 130 128 39 159 127 172 75 195 80 6 144 61 166 200 81 176 25 93 29 157 119 7 1 112 91 135 12 41 126 36 129 174 114 201 97 111 52 79 44 107 46 121 13 65 123 160 34 77 69 66 143 101 4 177 38 64 28 72 122 140 191 84 55 113 204 134 170 76 89 165 203 124 208 131 206 188 116 149 63 137 60 207 94 152 167 153 40 151 18 90 99 189 23 53 138 45 125 117 17 10 88 181 20 82 164 83 192 58 62 26 155 108 42 132 198 146 120 105 71 67 43 190 169 51 197 196 186 193 49 110 179 156 57 68 15 54 183 14 96 47 100 74 31 154 3 73 37 106 > 56 1 -0.57 10 -0.18 12 0.57 13 -0.15 14 -0.3 15 0.3 16 0.14 17 -0.14 18 0.57 19 -0.15 2 -0.57 20 0.14 21 0.47 23 -0.14 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 -0.14 33 0.27 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 0.03 42 0.37 43 0.15 46 0.27 49 0.37 5 -0.73 50 0.15 56 0.15 59 0.15 6 -0.99 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 67 0.36 68 0.36 69 0.15 7 -0.99 70 0.15 71 0.36 72 0.36 73 0.15 74 0.15 75 0.15 8 0.36 9 0.18 > 15 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 5 4 10 11 13 14 rings 6 11 13 19 24 28 31 rings 6 17 23 26 27 29 30 rings 6 32 34 35 36 37 38 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0443C82300000002 > 67.8263 > 71.14 > 10074138 170 18051392257616438888 10864689 126 16748747617165111886 10930396 42 17909240801676273936 11285246 1 17980502353258459671 11513181 2 18338802191349803983 12422481 6 18041274349563646800 14068700 675 18267866275856288141 15815584 197 18191048805233958603 15927050 60 18192717748405757974 16112460 7 17834973966292060689 20028762 73 18338800129580255670 20764821 26 17974037177404645333 23559900 14 17616525164701039865 392239 28 18411143540892181545 5171179 24 17975699385614414248 5265222 85 18190201057022091148 57527358 35 16198498393096780800 57527585 103 16590881133777650145 6004065 56 17907575079582051279 > 745.38 13.17 7.55 1.67 0.8 5.08 -0.06 0.02 -0.55 -5.41 0.83 0.55 0.43 -1.31 > 1586.318 > 412.7 > 2 5 10 $$$$