5702307 -OEChem-04262401583D 52 56 0 0 0 0 0 0 0999 V2000 0.9714 1.7566 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 -1.7550 0.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9012 -0.1823 0.2993 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8235 -1.7547 -0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 0.5852 -1.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 0.5931 1.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -0.0861 0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 -0.6350 -0.2239 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2270 0.7314 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 0.3362 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 0.9952 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2773 0.3461 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 2.2796 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 2.6701 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 2.4638 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 0.1101 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 1.6769 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5214 0.1185 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 3.9460 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 3.8147 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5199 -0.1144 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6359 -0.1107 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -1.3894 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 2.1560 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.4256 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -2.4165 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 1.3913 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -0.3392 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 0.1437 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -3.6745 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8916 -2.0784 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -4.6386 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 -3.0425 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -4.3226 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.6472 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 3.0875 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 0.1076 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 0.1207 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 0.1193 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 4.8647 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 4.6128 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4022 -0.2952 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6057 -0.2884 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 3.1235 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 0.0296 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 1.7987 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 -1.3055 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 -3.9350 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -1.1119 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -5.6352 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -2.8003 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -5.0738 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 23 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 38 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 28 2 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 33 2 0 0 0 0 31 49 1 0 0 0 0 32 34 2 0 0 0 0 32 50 1 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > 5702307 > 1 > 1 14 11 4 7 6 3 13 9 2 15 12 10 8 5 > 52 1 -0.28 10 -0.15 11 0.15 12 0.23 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.13 3 -0.52 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.27 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.54 8 0.91 9 0.14 > 7 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 7 donor 3 5 6 9 cation 5 1 14 15 19 20 rings 5 5 6 9 10 12 rings 6 10 12 16 18 21 22 rings 6 17 24 25 27 28 29 rings 6 26 30 31 32 33 34 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005702A300000001 > 96.4384 > 66.161 > 10483366 6 18410575068063763882 1100329 8 18339082704290230840 11135926 11 18410852158290276671 11828532 37 18335432312854373334 12440605 4 18052830152495458249 12838862 33 18337093640801282592 13402501 40 18410577284277236692 1361 2 18411418410298108131 14028597 1 17845950558639110769 14117953 113 18410858759116895188 14394314 77 18268435633279137824 14725015 67 18341046338043191336 14784336 7 17988074612761572425 15320294 125 18041263415199955450 15320467 1 18410857638420678218 15328829 1 17702961262180654713 15351339 4 18263075518308731448 15439362 3 18194398033585152284 15483637 11 17977385267373266602 15890870 6 18334014986879657606 15927050 60 17764032363502669712 16067689 302 18411989074530329111 16112460 7 18342185509093446192 16664035 1 18412545409770060152 16728300 4 17606656064916284026 19315958 150 18269836574850145424 19611394 137 18115324344391934779 20028762 73 18272651246774454086 20465049 17 18187646929110262672 20721686 56 18335426707958962754 21304304 249 18411703175826318636 21344244 246 18411696561207963167 21781051 124 17969804014530026139 22311459 1 18410013229931605833 23559900 14 18269550722594995217 23569917 315 18341618178590010799 3178227 256 18336840766048635217 3298306 158 18260827116135806695 335352 9 18410294744006355020 3383291 50 18411417319450378482 340366 18 18042125534298101181 38695281 34 18410854395541093139 3882209 13 17324609234015173363 484989 97 18264492961012792739 59755656 215 18261109647252498622 6138700 20 18410012121872455893 6679774 75 18115572859451817666 6700243 42 16621258199826407686 > 656.3 18.03 5.06 0.96 6.12 3.65 -0.09 -1.65 -1.93 -4.61 0.27 1.1 0.05 0.28 > 1479.713 > 344.8 > 2 5 10 $$$$