28861002 -OEChem-04262417323D 38 40 0 1 0 0 0 0 0999 V2000 -0.5057 1.4063 -0.1625 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -3.3427 0.7044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -2.9811 -0.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -0.4972 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 2.2495 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 0.5321 0.1762 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6758 -0.0551 -0.0375 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -0.7901 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -1.5859 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.7344 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 1.3883 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 0.6403 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7219 1.2019 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -1.1629 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.0995 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 2.5206 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 -2.5319 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 1.0771 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9879 0.8006 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0765 1.6416 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 0.8070 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7447 -0.4845 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -0.6716 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -1.3811 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -2.4546 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.9511 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 2.2650 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 1.7334 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 1.3726 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 0.5636 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 2.4035 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 3.2944 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 2.8976 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.9635 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -4.2693 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 2.7214 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2543 1.1088 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -1.4533 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 35 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 28861002 > 0.8 > 1 21 22 7 15 12 10 3 4 13 19 16 20 2 5 8 18 17 6 14 11 9 > 26 1 -0.08 10 -0.18 11 0.45 12 -0.14 13 0.27 14 -0.09 15 0.1 17 0.81 18 0.71 19 0.05 2 -0.65 20 -0.15 21 -0.15 22 -0.01 3 -0.57 34 0.37 35 0.5 36 0.15 37 0.15 38 0.15 4 -0.28 5 -0.57 6 -0.81 7 -0.49 8 0.27 9 0.18 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 2 3 17 anion 5 1 10 12 14 15 rings 5 4 19 20 21 22 rings 6 6 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01B8624A00000001 > 40.901 > 50.862 > 10411042 1 17689717884673801459 10493431 412 18410015421087684745 10906281 52 18341068375209105396 11578080 2 16735217203220140215 12236239 1 17967812769213216488 12293681 160 17846499197455254313 12390115 104 18342190959464317089 12403259 415 18059289975922176480 12788726 201 17988648458862407584 13533116 47 17989205898625709026 13785724 45 17833264225837651202 14466204 15 18412544280014040353 14790565 3 18409452487644739341 15042514 8 18046911751659018267 15099037 51 18410009961841327796 15196674 1 18410574028481062204 15664445 248 17553776057874268359 15927050 60 18409166610311330363 19141452 34 18335136535910237148 19784866 170 18334295332263761657 20554085 129 17987497278255412018 20621476 66 18411704283121220361 20642791 35 18124321506228534671 20681677 155 18335416915707223824 21033648 29 18058999696626610120 21065198 57 18194963170003039480 21236236 1 18339642338861371423 21267235 1 18336831999999206623 21279426 13 18340772537671736134 21478907 32 17762617699970061359 22224240 67 18408324380878600081 23402539 116 18271519879194908508 23559900 14 18270396222094697424 25147074 1 18268974437464055623 293599 30 18410292501674704049 3004659 81 18334858308472056110 335352 9 18410292506512821828 34934 24 18271804580388111279 350125 39 18409448076803062124 3680242 22 18335700477859004178 38695281 34 18202001002024738951 4073 2 18115590486883101874 4214541 1 18337389443804508996 5104073 3 18262512706269205920 5385378 56 18338520711972098531 559249 180 18410288129930870138 56616090 46 18409453587367136606 59124914 9 18341049636245843593 59755656 215 18340772533387077982 59755656 520 18335134297852786127 6138700 20 18339362964197651550 6328613 192 18263086664335050444 7226269 152 18059861666218811545 9709674 26 18341900731650504798 > 423.16 13.77 2.91 0.66 6.77 1.85 -0.01 -8.37 -0.87 -1.64 -0.31 -0.21 0.01 -0.36 > 899.103 > 238.1 > 2 5 10 $$$$