39071282 -OEChem-05132404063D 42 47 0 0 0 0 0 0 0999 V2000 -3.0210 0.2457 2.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.6689 0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 0.9518 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -1.0488 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 1.5813 0.9169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -0.7224 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -1.9053 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 0.2447 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -0.3530 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -0.3479 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 1.1082 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 -0.1528 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 1.8778 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 -3.2190 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.6567 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 0.2534 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 2.1960 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -4.1692 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -3.8911 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.3482 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 0.9277 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 1.9803 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.7315 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 1.4931 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 0.9867 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 2.1175 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 1.6112 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 2.1765 -1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 2.9035 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -3.4469 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -2.3968 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 3.1676 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 -5.1749 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -4.6880 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 -1.3151 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 2.8016 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 0.5942 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 1.4619 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 0.5571 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 2.5577 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 1.6572 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0512 2.6626 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 39071282 > 0.6 > 1 2 > 41 1 -0.57 10 -0.24 11 -0.15 12 0.23 13 0.4 14 -0.11 15 -0.18 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.06 3 0.29 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 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 7 -0.2 8 0.12 9 0.19 > 2 > 10 1 1 acceptor 1 2 cation 3 3 4 9 cation 3 3 5 13 cation 5 2 6 7 8 10 rings 5 3 4 9 11 12 rings 6 11 12 17 20 22 23 rings 6 2 7 14 15 18 19 rings 6 21 24 25 26 27 28 rings 6 3 5 6 8 9 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02542E3200000001 > 85.1336 > 51.301 > 10165383 225 18409732838030829077 105312 117 18335137592044937319 10577160 183 18042384925243669466 10688039 33 17832147491142955179 10693767 8 17701530697925262327 11582403 64 17967805012592087803 12107183 9 18336257939361341866 12293681 160 17989203711928336449 12643181 29 18413112754386979166 12730499 353 18337111143167202873 12788726 201 17845655833171534904 12969540 114 18410285895925403717 13257819 101 17749946661914700629 13383661 66 13397778535768140716 13540713 4 17914891178803737320 13583140 156 17749398078231408040 13911987 19 18411982434209858349 13944108 23 17758948234631584189 14713325 29 18261956362002222699 14790565 3 18269848518610772768 15196674 1 18198914776512743410 15324884 4 17607836927751766907 15775530 1 17484783150191502976 167882 2 18265330595320132747 17899979 129 17976530616933300477 17980427 23 17240772795816269767 18608769 82 18339081596837716403 20715895 44 18409446951843195700 21033648 144 18187081707509706973 21033648 29 18409160039174417232 21236236 1 18342180028514345603 21279426 13 18342747308353710990 21307412 95 17915203272908523102 21859007 373 18115856422547387844 23559900 14 18201728353949210262 23576562 1 18116442625068641460 2838139 119 18114732755205809733 335352 9 18340773659391299926 340366 18 18260835937899043076 34934 24 18335138700600134754 350125 39 18268719487904392619 4015057 19 17346598629542343824 4058900 60 18265056829978081881 4371632 12 15838432721750972256 5104073 3 18200318852972411298 5283173 99 18339357582455501356 53917941 68 18340477958528271966 59755656 520 18202292407197439515 6327066 14 18334289860148593813 633830 44 17845111574820345859 6669772 16 18271249317762298038 6898599 12 18265902543572567356 > 550.43 12.82 3.97 1.27 8.37 5.06 0.06 -12.49 3.76 -2.55 0.79 -1.74 -0.57 1.27 > 1275.773 > 281 > 2 5 10 $$$$