55312000 -OEChem-04242412213D 61 64 0 0 0 0 0 0 0999 V2000 -3.2635 3.0426 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 0.3499 1.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 -1.9885 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 1.8493 -1.9805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 3.3085 -0.7626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 2.1028 -1.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 4.0690 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 3.3285 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -0.8169 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -0.5672 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -2.1496 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -0.6474 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6772 0.8526 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -3.2354 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -0.9206 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -2.2815 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 -0.2189 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -4.4533 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -0.7649 1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 -3.4993 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -0.0634 3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 2.8746 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -4.5852 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 -0.3363 3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 3.7818 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 2.1612 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 1.0981 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.2372 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -0.0755 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 0.2026 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -0.9710 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -1.1100 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 1.5800 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -3.1538 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -0.0395 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -1.2697 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -0.7429 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 1.0835 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2301 0.9329 -2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 -3.1824 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -1.2799 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -1.4463 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 0.0111 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 1.8089 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -5.3004 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -0.9826 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -3.6016 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 0.2730 4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -5.5334 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 -0.2156 4.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 4.7813 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 3.8588 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 2.1652 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 -0.2155 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -1.9916 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 1.5235 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 1.7154 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 2.4320 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -3.6484 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -2.9330 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -3.8588 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 30 1 0 0 0 0 2 33 1 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 4 44 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 2 0 0 0 0 7 8 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 55312000 > 1.2 > 2 183 4 184 89 143 187 70 141 103 3 83 147 106 146 117 112 197 20 152 63 56 46 49 24 39 13 7 157 111 194 113 93 171 67 153 29 159 5 52 205 173 186 200 90 1 189 94 132 201 84 6 195 185 140 14 161 116 97 138 60 17 110 144 53 126 101 64 199 38 15 137 59 12 198 95 77 50 175 191 31 71 155 37 27 69 163 44 151 98 102 167 172 30 165 72 142 81 127 179 204 105 42 134 47 148 61 36 48 11 45 108 21 41 51 34 99 128 73 168 18 206 156 57 80 129 40 74 79 193 96 66 100 202 136 91 28 68 192 125 180 107 65 196 86 166 26 145 104 87 115 176 174 131 43 123 88 85 22 82 120 203 149 19 78 75 9 114 160 16 35 170 181 76 124 54 150 190 133 188 109 121 158 23 177 25 118 164 139 130 32 33 119 122 182 162 92 8 55 154 178 62 10 169 135 58 > 47 1 -0.57 11 -0.14 12 -0.14 13 0.3 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.08 32 -0.15 33 0.28 34 0.28 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.58 50 0.15 53 0.15 54 0.15 55 0.15 6 -0.71 7 -0.42 8 -0.23 9 0.29 > 11 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 26 cation 5 5 6 7 8 26 rings 6 11 14 16 18 20 23 rings 6 12 15 17 19 21 24 rings 6 27 28 29 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034BFE8000000002 > 99.6098 > 45.676 > 10675989 125 17110694801735978276 107951 10 17241588552019353949 12422481 6 18193019070268179401 12553582 1 18338243764260338980 12633046 712 15936673956922878562 12633257 1 18268434709781242212 14279260 333 17531513292985440890 14395042 24 18054511585147992875 14844126 61 18189593047501403624 16067689 391 16404512534132752446 19315092 285 16698051798920129445 20764821 26 18410291367924527916 20775438 99 17190892501545230095 21033648 144 18272927246137795942 3380486 145 18409442626684404556 3383291 50 18335405869156872327 469060 322 18409166649651045539 9981440 41 18191006933834491127 > 657.19 11.12 5.79 2.34 11.24 1.17 -1.64 1.1 -6.45 0.12 2.99 -3.08 -0.53 1.77 > 1410.428 > 361.5 > 2 5 10 $$$$