8055580 -OEChem-05042413373D 51 55 0 0 0 0 0 0 0999 V2000 -4.3174 1.3427 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 1.0973 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 0.3513 -0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6119 -0.9538 0.4814 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0118 -1.1017 0.3219 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 -3.0610 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -3.9657 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 -4.0563 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.6102 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 1.2164 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 1.3701 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 0.3755 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 0.2072 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 0.3671 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.9980 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 0.2052 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -0.1300 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 2.3636 -0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 0.8166 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.3666 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 -1.1424 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 2.9486 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 2.1740 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.1215 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 -1.6306 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1483 -1.1201 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 2.6931 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -3.2936 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -4.7676 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -3.5627 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8068 -3.7145 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -4.9191 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 2.2352 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 1.0490 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 1.3187 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 2.3903 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.8157 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 0.3470 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 0.6570 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 -0.6354 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 2.9951 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 0.2324 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -1.5758 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 4.0033 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3707 2.6229 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 0.2707 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 -2.4104 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 -1.5009 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 2.8988 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1952 3.3504 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 2.8996 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 9 1 0 0 0 0 4 12 2 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 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 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 8055580 > 0.8 > 1 24 9 26 29 5 21 4 37 8 18 34 41 35 13 32 33 36 39 25 12 23 7 28 3 27 22 31 11 2 17 16 30 6 42 15 38 20 40 14 19 10 > 39 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.37 14 0.37 16 0.31 17 0.1 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.1 29 0.1 3 -0.84 30 0.1 31 0.1 32 0.1 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.07 7 -0.2 8 -0.2 9 0.59 > 5.8 > 8 1 1 acceptor 1 3 cation 3 2 4 12 cation 3 4 5 9 cation 6 15 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 2 3 10 11 13 14 rings 6 4 5 9 12 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 007AEB1C00000001 > 123.148 > 40.758 > 10090160 65 18335135427703186040 10411042 1 17975692784762370554 10462674 125 9507186375416407277 10595046 47 18412544323432685329 10693767 8 18200041634356367790 11135609 187 18263638622997415677 11181472 205 18340207398271762045 11421498 54 18272936016138968928 11719270 70 18336817672141372730 12107183 9 17837215879101027777 12236239 1 18130792282313033532 12596602 18 17632294605141835625 12730499 353 18260552259656402018 12788726 201 17632305549182716809 13009979 54 17772468985295064818 13150687 139 17896903100555374868 13167823 11 18343019982615215263 13533116 47 18413384341979670163 1361 2 18335420209620189250 13631057 29 18125436668928283287 13726171 33 17131569300555843281 13785724 45 17694512446401281670 13911987 19 18116728502503004556 14528608 73 18338800116933081204 14790565 3 18265900335822239708 15250474 111 18343010099911856775 15537594 2 18130219454235564183 16993438 75 17827924240926333123 17138139 8 17842822593333062911 17492 89 18267019453664641330 17818456 19 17842563937781158193 1813 80 17676779660665406709 18681886 176 16702022049170935336 19319366 153 18341885351114089934 19377110 9 18411691101950758040 20028762 73 18343299271934250686 20511986 3 18201145607694975605 20645477 70 18259980457664659306 21033648 144 17605554559759355820 21054139 6 18270395109138810174 21065198 48 18342739594376091265 21133410 230 16252504591424226232 21197605 99 18117284854975507859 21285901 2 17458335338577829836 21344244 181 18130522915651172878 21421861 104 18127705837024814787 21623969 137 18114751524592584411 23516275 137 17630074687029781374 23559900 14 18198051483021231594 239999 70 18343306946734658766 335352 9 18335143133734566388 3633792 109 18260818303532867853 4073 2 18260837033384365075 5312544 6 18411982472568963534 5758199 1 18339642356236659832 6025842 7 18408038524597488390 6669772 16 17313094276824105218 6700243 42 14419282923864103035 8272917 22 18409736127764423904 > 529.85 13.96 3.9 1.18 11.16 3.75 -0.05 -1.87 -1.37 -5.42 0.19 1.1 -0.16 -2.61 > 1155.781 > 287.3 > 2 5 10 $$$$