55485495 -OEChem-04242409243D 56 58 0 1 0 0 0 0 0999 V2000 1.9128 -1.9751 0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 2.0148 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 0.3466 -0.2202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 0.8362 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -0.5221 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 1.7582 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 0.1601 -0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5159 -0.3755 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 1.9794 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 1.0767 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 1.1750 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -1.2803 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.0701 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 1.2920 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 0.7866 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -3.3309 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -3.2219 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 1.2792 0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 0.7542 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6865 -0.3047 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 1.3438 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -0.7740 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6754 -0.1845 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 0.8744 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9389 -0.9517 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0359 -0.6865 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 -0.2915 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -1.5804 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 2.4114 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 2.1076 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 0.3650 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 -0.7432 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 -0.9967 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 3.0282 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 1.7778 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 1.3920 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0156 1.1751 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 1.1973 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 2.1869 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.2413 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -1.7759 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 1.1152 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -0.3103 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -4.2091 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -3.9035 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 2.3775 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 1.0361 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 2.1699 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3976 -1.5999 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 1.3410 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -1.2892 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 -0.2600 2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 -1.8381 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9600 -1.5155 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5667 -1.0349 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6481 0.1033 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 26 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 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 55485495 > 1.2 > 3 175 143 142 107 39 165 81 167 122 106 129 86 102 13 166 174 141 76 12 49 138 176 178 163 59 31 171 135 50 152 140 145 11 149 144 68 137 80 150 85 131 96 160 93 123 75 10 112 118 104 34 32 90 158 35 27 46 22 24 82 91 136 88 92 109 108 164 159 147 66 20 95 65 9 15 170 62 156 133 30 127 52 148 5 94 29 172 130 14 6 121 25 84 98 67 73 173 125 162 179 139 16 72 41 113 78 155 44 120 7 23 2 169 146 33 37 43 8 74 69 100 1 55 21 154 26 54 124 53 51 101 19 117 48 151 83 79 97 87 89 132 70 105 60 17 40 42 61 134 36 119 77 99 116 18 177 168 153 64 126 45 110 28 128 57 4 63 38 58 111 103 161 115 47 157 71 114 56 > 30 1 -0.28 11 0.3 12 -0.04 13 -0.15 14 0.57 15 0.06 16 -0.15 17 -0.01 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 0.14 3 -0.81 4 -0.73 40 0.37 41 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 0.27 7 0.45 > 9.2 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 1 12 13 16 17 rings 6 19 20 21 22 23 24 rings 6 3 5 6 8 9 10 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034EA43700000003 > 39.9606 > 35.522 > 10 15 18261106413891600776 10835480 77 18335696088645423477 11315181 36 18409168831679184769 11421498 54 17274828995891955162 11595378 159 15769497513503249331 11719270 70 18409164411703747130 11828422 8 14275745155006311678 12516196 113 18131069333731892249 12596602 18 17060345097919220955 13402501 40 18260551129895328515 13533116 47 18202563948141706019 13692114 37 18129932490375259438 13947920 75 16702014305639910647 1454969 45 18410576210282361244 15183329 4 15864066568505975793 15537594 2 17775279465674287997 15927050 60 17692533734005134140 20771845 140 17131543965023642614 21197605 99 18337958990538163850 21344244 181 17274835640560219182 21521721 280 18202002174809130608 21623969 137 18410294709293032735 22224240 67 18342452669138571096 22956985 138 17827912928863176874 23559900 14 18115587192517319017 23572383 38 18113908143323733139 239999 70 18270970042177724630 249057 3 8214140755143923881 340366 18 11242266155383534240 4073 2 18334863788460364593 4173938 188 17845080943599465763 4173938 306 18043502050289739405 4325135 7 18407757049298751484 4340502 62 18412263934982266148 437795 51 17917424384647920216 5486654 2 18342462577681143332 59755656 215 18113898247302059000 6004065 56 18338234972277810313 6081469 158 13695859295834498240 > 513.37 20.32 2.72 1.24 13.34 2.28 0.22 -3.76 0.25 -3.18 -0.43 0.98 0.35 0.87 > 1072.541 > 292.7 > 2 5 10 $$$$