58797266 -OEChem-04242412383D 61 63 0 0 0 0 0 0 0999 V2000 1.2577 3.2508 1.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -0.4889 -1.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -1.9985 0.5086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -3.6819 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3251 0.2359 -0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 3.1363 0.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 1.6053 -0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 1.6963 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -3.5785 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -2.1830 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -3.8526 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -0.7713 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 -0.6675 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 0.5783 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 1.3783 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 2.5221 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.7343 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -4.8894 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -3.3573 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 0.7205 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 -1.5643 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 -0.3354 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 2.7345 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 4.1963 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 1.4410 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 0.3528 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 2.2899 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 0.1132 -0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 2.0504 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.9621 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -0.1611 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -3.7145 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -4.3348 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.0480 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -1.4350 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -4.8482 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -3.1350 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 -2.8305 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 2.2023 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 3.2893 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 -2.7053 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -4.7442 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -5.7666 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -5.1133 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 -4.1466 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -3.2069 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -2.4206 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 1.6723 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4767 -2.3845 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3836 -0.1941 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 5.0085 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 4.5871 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 3.7892 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 1.0381 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 3.1655 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 -0.7324 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7782 2.7143 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 0.7763 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.8457 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -0.2881 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 0.8641 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 58797266 > 1.2 > 1 94 16 178 63 167 107 51 97 188 80 119 7 151 140 8 90 46 49 32 127 67 182 169 54 89 159 79 14 75 175 92 106 143 145 111 22 132 99 181 28 162 134 98 105 9 19 70 160 43 150 55 115 13 168 174 65 118 66 112 77 141 120 157 104 122 113 136 58 12 135 146 170 103 86 85 186 130 48 116 26 110 163 59 76 156 123 189 95 11 47 25 93 139 190 155 108 124 29 184 172 78 33 56 81 31 24 148 161 180 144 45 64 173 166 17 39 191 57 158 138 53 179 5 91 23 30 153 84 83 165 21 109 41 44 154 88 101 42 34 38 10 96 117 27 68 87 60 102 4 74 176 133 100 121 192 126 18 62 129 149 50 35 125 61 187 183 137 40 20 2 171 36 185 128 152 194 177 69 73 6 37 15 71 52 131 3 164 142 147 82 114 193 72 > 39 1 -0.57 10 0.37 11 0.27 12 0.41 14 0.31 15 0.48 16 0.44 17 -0.15 18 0.27 19 0.27 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.69 24 0.3 25 0.12 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 0.28 38 0.4 4 -0.81 41 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.62 8 -0.55 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 8 donor 3 3 5 12 cation 3 5 7 15 cation 6 13 14 17 20 21 22 rings 6 25 26 27 28 29 30 rings 6 5 7 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 03812CD200000001 > 107.0921 > 50.918 > 10006869 2 18269835307871202957 11578080 2 17096907098438679559 13402501 40 18340206404978892485 13615921 28 17907564836063412534 14725015 67 18342168986480625048 14747282 125 18054758910670175258 14931854 50 18264500498806894518 15351339 4 18336823074545313896 16728300 4 17680111189809444818 17909252 39 18269556040212582402 19930381 70 18409164407134642323 20028762 73 17980479293827304791 20642791 13 18201166481083793937 23559900 14 18334014986235559989 25222932 49 18270958050407455959 3004659 81 18187927339178410804 3298306 158 18409165553827743091 3737641 26 18337962190451719273 463206 1 18409729590450465103 5265222 85 18044665427960037412 59755656 215 18334579040333679926 > 596.34 11.66 5.9 1.33 8.52 4.15 -0.43 0.2 -1.44 -4.7 2.32 -0.96 -0.08 0.68 > 1255.103 > 334.7 > 2 5 10 $$$$