24892596 -OEChem-05052414353D 56 59 0 0 0 0 0 0 0999 V2000 -3.3957 -0.3549 1.9119 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 0.6146 -2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 1.4719 -1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -3.4679 1.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 0.2367 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 0.2041 -0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 2.1309 -1.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 1.0428 1.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -1.8839 1.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -1.8074 -1.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 1.4639 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 1.6019 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 2.3705 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 2.6945 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 0.7393 -1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 -0.5420 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 0.3785 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.8290 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 3.4593 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 0.2935 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 3.5944 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 3.9036 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -1.4280 2.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -2.3903 1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 -2.5056 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 2.2923 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -1.8505 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -2.4634 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 -3.7738 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -3.7315 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 -4.3866 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -0.5428 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -0.1932 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 2.2034 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.4807 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -0.8188 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 2.5953 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 3.6996 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 0.5811 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -0.2903 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 3.9511 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 4.4989 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -2.0047 3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -0.8445 3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -0.9727 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 3.1734 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 2.6235 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 1.7547 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 -0.8720 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -4.3440 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -4.2208 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -5.3740 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -2.3200 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 -0.2314 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -0.9006 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 0.8171 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 32 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 17 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 10 53 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 24892596 > 1.2 > 1 31 144 27 146 118 125 74 69 169 99 155 2 136 161 40 20 149 66 63 49 85 183 100 62 180 133 10 135 91 151 175 94 107 157 168 34 89 142 17 67 170 54 164 29 50 148 15 179 115 44 97 150 4 114 108 84 70 190 134 123 73 103 132 14 65 71 185 13 22 96 78 112 162 181 154 41 188 152 191 159 77 153 120 145 59 128 16 189 5 47 39 121 156 130 113 186 12 28 95 43 163 143 36 158 101 137 51 177 184 93 173 176 90 75 166 42 72 104 32 45 116 58 33 76 87 83 9 3 178 127 52 110 187 106 160 11 38 64 126 37 23 86 165 111 119 92 102 131 68 138 80 171 57 35 7 6 61 88 129 174 172 21 117 18 19 24 25 46 98 109 55 167 141 30 79 122 53 105 26 124 139 140 60 48 8 147 81 182 82 56 > 43 1 -0.37 10 -0.55 11 -0.24 12 0.12 14 -0.15 15 0.71 16 0.3 17 0.65 18 -0.15 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 0.29 24 0.57 25 0.12 26 0.28 27 -0.15 28 0.12 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.57 33 0.06 34 0.27 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 6 -0.42 7 0.03 8 -0.57 9 -0.55 > 10 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 9 donor 5 7 11 12 13 14 rings 6 13 14 18 19 21 22 rings 6 25 27 28 29 30 31 rings 6 6 8 11 12 15 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 017BD4B400000001 > 89.7019 > 61.103 > 11513181 2 17196606667770118958 12156800 1 16254129549334949234 12422481 6 17755608253624489139 12597179 24 18191575561887684331 12788726 201 16537897558141229677 13911987 19 18338530664081301694 14955137 171 17766854827647751097 15664445 248 17979330003237820203 17492 54 18334019371988006150 19319366 153 15666803964766761774 20764821 26 18197783409017606846 20771845 165 18263919019747847029 22121540 332 17749668477357951789 22182313 1 18118124907459133392 23419403 2 18189634859266356691 238 59 18412257359028918890 35225 105 16980107403473923794 437795 51 18189344477023060073 > 634.59 8.15 5.9 2.42 3.07 2.02 0.64 -3.11 -4.33 -4.95 0.9 2.09 -0.39 3.92 > 1363.892 > 351.4 > 2 5 10 $$$$