12332646 -OEChem-05112402103D 45 48 0 0 0 0 0 0 0999 V2000 -1.0583 -2.3881 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 2.1467 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.6880 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 1.0461 -0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 2.9535 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 3.1152 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 4.0416 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 4.1454 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 1.2555 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.4969 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.3246 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 -1.3367 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -0.7008 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 0.4508 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -2.2391 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -1.0082 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 -1.2583 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 1.0435 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -2.8454 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -2.5927 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3358 -1.6146 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8051 -0.6576 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 0.4922 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -2.5331 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 3.4067 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 2.3703 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 2.6914 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 3.5993 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 4.9926 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 3.7611 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 3.9122 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 5.1528 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 1.8071 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 0.5758 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -0.2948 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -2.1567 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 1.9444 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -3.5633 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -3.0300 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -1.7071 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 -3.3289 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -1.3713 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 -1.0870 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 0.9608 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -3.0051 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 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 18 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 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 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 12332646 > 0.8 > 1 2 4 3 > 30 1 -0.57 10 0.45 11 0.12 12 0.54 13 0.09 14 0.18 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.24 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 42 0.15 43 0.15 44 0.15 45 0.15 5 0.27 6 0.27 9 0.33 > 4 > 6 1 1 acceptor 1 2 cation 5 2 5 6 7 8 rings 6 11 15 16 19 21 24 rings 6 13 14 17 18 22 23 rings 6 3 4 10 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BC2E6600000001 > 89.1537 > 30.477 > 10006869 2 16969134844829191273 1100329 8 17978233755532657057 11646440 116 18051134692648668681 12160290 23 17179991539133927677 12236239 1 14691704560011765050 12293681 160 17253964486844313037 12403259 226 18260264110453468071 12422481 6 18044908351521419528 12788726 201 18047481019598664858 13134695 92 18339356379384740775 13140716 1 18120933077669086864 13540713 4 18113334246088965453 13681431 1 18339651048601347716 138480 1 18410855434553907208 14178342 30 17610626688744829163 14223421 5 18190187973749782275 14787075 74 18040720251490661162 14955137 171 18413108373024204898 15230672 131 17975417134220450700 15420108 30 18127685139645909156 15927050 60 17980201108868597060 17980427 23 18127668582478813970 1813 80 18057895644775316119 18785283 64 18262799687014291616 19591789 44 17977667842235800644 20510252 161 17901380096100284346 20600515 1 17826505570546686068 20691752 17 16515684468274908899 20905425 154 18189629387066421926 21029758 11 18264768762041851511 21033648 29 17558244571944816251 21041028 32 18268147565453267677 21524375 3 17835813266813855341 21731228 192 17761214710073459424 22182313 1 17749380512585215951 23366157 5 17895477032639337246 23419403 2 18042100138087408204 23557571 272 17978792303217998606 23559900 14 18411416207000945187 2748010 2 17968099754922988607 3298306 158 18265624367130778812 3411729 13 18261392307703947736 3493558 16 17057523626111734505 495365 180 18271800289420772953 5104073 3 18262250997317216251 58807428 26 17832708250309088673 5895379 119 17487078669021074217 5939293 188 18409726249081206322 7364860 26 18410860996351640413 81228 2 17762909757618731268 9981440 41 17979067520485167241 > 473.1 7.15 4.95 1.32 7.89 5.4 0.18 -2.4 -1.27 -6.32 -0.42 -0.45 -0.57 0.74 > 1038.179 > 255.9 > 2 5 10 $$$$