46943147 -OEChem-05102403163D 56 59 0 1 0 0 0 0 0999 V2000 -2.1202 -0.2390 -1.6556 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 1.1798 -1.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 1.6871 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.0646 0.3552 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3387 0.1226 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -2.2491 0.3922 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4439 -2.0350 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -3.6559 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -4.7079 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -4.4099 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -1.1881 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -2.8135 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -1.7060 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 0.4116 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 1.0797 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -1.4523 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 2.0647 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -0.7212 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 -1.9502 0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 3.3626 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 3.8221 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -0.4880 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -1.7171 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 2.7555 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 -0.9859 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 5.0198 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 2.7943 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 5.0891 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 3.9949 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -2.1821 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -1.0518 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -2.0369 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -3.7465 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -3.8412 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 -4.7386 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -5.6985 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 -5.1627 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -4.5210 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -1.2737 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -1.3075 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -3.7190 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -2.5894 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -1.9737 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -0.7589 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -0.0258 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 1.4907 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -0.0060 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -2.5233 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 3.9145 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 0.0813 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 -2.1052 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 -0.8044 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 5.8784 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 1.9407 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 6.0093 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 4.0776 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 46943147 > 1.4 > 1 43 49 172 103 129 141 168 170 5 83 14 158 166 46 188 89 34 152 139 91 42 59 24 19 32 186 93 45 173 164 159 44 31 169 73 112 69 84 167 115 180 17 88 78 181 122 36 97 4 138 98 148 3 190 40 33 174 156 136 27 108 50 142 99 178 113 110 135 119 149 184 101 9 30 29 54 76 65 57 26 111 147 64 95 133 86 117 80 189 35 120 15 114 41 11 104 16 85 187 121 96 151 51 77 146 160 61 140 155 21 127 153 67 171 53 144 162 116 74 7 176 118 22 130 107 8 102 161 125 94 179 52 39 6 100 126 165 163 143 87 71 123 37 182 185 38 124 183 157 2 68 145 132 90 134 48 56 79 10 66 137 28 175 20 154 75 55 109 177 128 58 105 72 12 92 150 131 106 18 47 82 23 81 13 191 25 62 70 63 60 > 34 1 -0.19 10 0.27 11 0.3 12 0.27 13 0.14 14 0.3 15 0.71 16 -0.14 17 0.05 18 0.19 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 4 -0.81 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.27 > 8.2 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 3 17 20 21 24 rings 6 16 18 19 22 23 25 rings 6 21 24 26 27 28 29 rings 6 4 6 7 8 9 10 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CC4BAB00000001 > 58.9967 > 35.625 > 10074138 170 17181633093031399083 10190206 1 18191049888498680062 10256941 240 16540135678663736777 10439779 11 17620740018309216680 10675989 125 18409727391463931373 1100329 8 17978795941334677944 11014199 57 18122064208582533687 11578080 2 17197661885310305922 12156800 1 17695937452299217406 12522641 24 18124890208029531875 12553582 1 18339375165614300616 12788726 201 18341343248768477484 1361 2 17472413731128018975 138480 1 18410291419480173515 140371 6 18335702685356571762 14866123 147 17329140274273123827 150020 26 18115587205137762373 151778 21 17903639923450516945 15322535 138 16970823178939679105 15483637 11 17977946787117785513 16992727 255 17610920258730046900 19930381 70 18337954614166663579 20764821 26 18192445068835942297 21344244 78 18045193021474159874 22113638 7 18268421520073916986 238 59 17191772191971358604 3298306 158 18264203785112195743 338550 245 17904772076360607917 373842 8 18194696860972868801 4015057 19 18335969931745044551 469060 322 15019319107884133653 5252454 2 17540535047204053565 5309563 4 18411699889649212407 6371009 1 17476054196151124530 6438718 38 17265509371746990334 653340 110 18196641909541632274 > 567.83 8.33 8.21 1.27 4.55 1.75 0.12 3.03 -0.82 -8.52 0.6 -0.46 -0.34 -1.59 > 1220.816 > 314.6 > 2 5 10 $$$$