68352981 -OEChem-04262414493D 43 45 0 1 0 0 0 0 0999 V2000 -2.8159 -1.7989 0.2611 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 0.3961 0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -2.2785 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 3.9205 -0.6499 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0009 0.6121 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 1.4770 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9636 2.8115 0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5454 1.3668 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 3.1221 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.5256 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2171 -1.0466 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -0.1160 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 -1.8659 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -0.6234 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -2.3869 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -2.7965 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -0.5694 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 0.6592 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -0.6838 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 1.8125 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 0.4729 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 1.7060 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -3.6654 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 1.3761 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 2.7513 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 2.1790 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 0.4171 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.3614 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 3.2842 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 4.0288 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 2.3054 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.9267 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 4.7831 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 3.7580 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -3.1554 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 -3.8513 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -1.6431 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 2.7808 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2650 0.4064 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 2.5949 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0721 -3.8157 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 -3.9701 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -4.2876 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 68352981 > 0.8 > 1 39 41 20 51 23 50 40 52 54 48 53 21 49 27 11 44 45 24 42 46 28 18 33 30 19 55 3 35 37 22 6 15 7 43 31 16 26 47 9 36 38 32 13 29 34 17 5 10 14 25 4 2 8 12 > 30 1 -0.08 10 0.08 11 0.05 12 -0.15 13 0.08 14 0.33 15 -0.15 16 -0.15 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 32 0.15 33 0.36 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 5 -0.57 6 0.28 7 0.27 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 14 17 18 rings 6 10 11 12 13 15 16 rings 6 17 18 19 20 21 22 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0412FBD500000001 > 69.6382 > 40.672 > 10411042 1 18050849914810757382 10483366 6 18263381269543438324 10937287 8 18050005794553933924 11405975 8 18335702698362533251 11595378 159 15936401213577673469 12166972 35 18129940053279541283 12173636 292 17907012134192174430 12403259 226 18117273649267857302 12403259 327 16153982577302876776 12549972 3 17822591446290486530 12616971 3 18130781218988845895 12730499 353 18338807809002990323 12769317 202 18341886420065191353 12788726 201 17346045468056838545 12925494 130 18265892463591116145 13533116 47 18410576167532881783 13590594 115 18049169869253083976 138480 1 18338797793518979440 13878862 14 18190158149502349133 13955234 65 18411699885348840962 13965767 371 18116973667910440976 14528608 73 18413388765547766525 14790565 3 18049727617790249269 14848178 96 18411699919645359817 15196674 1 18409449159698868331 15961568 22 17676493855982516621 17134986 127 18339366395902485564 17844677 252 18339930303718139793 17980427 23 17985514898168456026 18681886 176 18269829835582305666 18785283 64 18408037412237823490 20238998 120 18198338452147395506 20567600 9 18339092539734125644 21033648 29 17983567791935532600 21033650 10 15195020310009503283 21065198 57 18410011005661305747 21133410 127 17968092070505142437 21267235 1 18267029367008518059 21315763 129 18338232640426715887 21315764 268 18261950748674619677 21452121 103 18410004446987249418 21709351 56 18268420249043367543 21859007 373 17460572755021002389 22393880 68 18271532004003486790 23559900 14 18340199675023778107 245318 6 17389396114389117189 3103668 31 17398396321526264028 34797466 226 17917720115069147637 350125 39 18336828593799886758 4214541 1 18266458699114455643 474 4 18408885152666319841 5104073 3 18334860507105169251 57124632 79 18341880931608573352 59755656 215 18410298008344971788 633830 44 18271241750166448780 67856867 119 18412537708755853131 7808743 9 17833549377190114512 90127 26 18114189588499059467 9709674 26 18408608054673305603 9981440 41 18122337145427556530 9999458 23 18261956245589875310 > 455.48 12.66 4.27 0.81 13.53 0.66 -0.04 5.52 0.35 -7.24 -0.02 -0.65 0.4 0.6 > 968.108 > 257.6 > 2 5 10 $$$$