9852645 -OEChem-03282405433D 42 45 0 0 0 0 0 0 0999 V2000 -3.4405 -0.1805 1.3179 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 0.1031 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9082 -2.0853 -0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 2.4363 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 1.3225 1.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -4.5881 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 4.8331 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.3494 1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 -1.1146 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -0.0358 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -1.2447 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 1.2587 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -0.0955 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -1.1059 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 1.2515 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -0.1624 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 -2.5225 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 2.4845 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.0822 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -2.2252 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 2.4483 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -3.6382 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 3.6782 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 -0.2164 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -3.4898 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 3.6600 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -0.1363 -2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -0.2034 -2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.0065 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -2.6796 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 2.5374 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -0.0304 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -4.6215 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 4.6193 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -0.2667 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -0.1260 -4.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -0.2448 -3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.8301 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 1.5138 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 2.0458 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 -4.4122 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 4.6342 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 6 25 1 0 0 0 0 6 41 1 0 0 0 0 7 26 1 0 0 0 0 7 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 2 0 0 0 0 17 22 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 27 28 2 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 M END > 9852645 > 0.6 > 1 > 41 1 1.49 10 0.43 11 -0.14 12 -0.14 13 -0.14 14 0.08 15 0.08 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 -0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.5 41 0.45 42 0.45 5 -0.68 6 -0.53 7 -0.53 8 -0.65 9 -0.65 > 2.4 > 13 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 5 8 9 anion 6 11 14 17 20 22 25 rings 6 12 15 18 21 23 26 rings 6 13 16 19 24 27 28 rings 6 2 10 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 191 > 009656E500000001 > 84.5868 > 66.093 > 10165383 225 17972058077675535844 10411042 1 18121510050379863819 10721379 63 17552305160513370309 1100329 8 18338524165843151218 11101153 10 18122328092470699466 11115154 58 17620150327947862125 11421498 54 13935519909006162208 11578080 2 17822017475994302085 12160290 23 17114645330023462080 12173636 292 17692542520948656209 12553582 1 18268426828585325766 12643181 29 17977935011584706448 12788726 201 17184168562454376859 13009979 54 17417798557134129647 13140716 1 18194687192610568992 133893 2 18270098202249405943 13583140 156 18337964411440492825 13681431 1 18121469441458005912 138480 1 18337966579644447896 13911987 19 18334294250111722006 14400156 96 17971506025225665825 14790565 3 18266483034178420880 15324884 4 17677321848562458645 17980427 26 18269285702112054069 1813 80 17986673671074507166 18219364 16 18046338897304965589 18915476 22 18334566988781560631 19319366 153 18056769947312334745 19591789 44 17977681023416455890 19930381 70 18337680822838641755 20101258 96 17980759333915218682 21041028 32 18049731710835839243 21756936 100 17553499362800512369 22112679 90 17632568340819632573 23419403 2 18040720238262731519 23598288 3 17548139930920219174 23598291 2 17988924461723293221 238 59 17975376356718390815 350125 39 17544483410591708904 376196 1 16814265663928599029 3886686 26 17333047286506867576 474 4 18198057186790957057 513202 73 17335911088447004359 57359948 33 15816967965559366271 633830 44 18057054720412634141 6438718 38 17408235863656662587 70251023 43 18195219206046608239 81228 2 17328271690272641160 > 533.12 6.24 5.35 1.89 3.6 1.03 1.01 -0.85 0.34 -8.16 -1.25 3.07 -0.14 -0.22 > 1190.248 > 283.5 > 2 5 10 $$$$