654092 -OEChem-05042414053D 60 64 0 0 0 0 0 0 0999 V2000 -5.1919 1.0766 -0.0831 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.0481 -0.0043 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 1.6787 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 1.6061 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 1.5790 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 1.6429 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 0.9781 -2.9906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -0.6063 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -0.6370 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.9930 -2.5846 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 -1.3912 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 -1.2695 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -1.4163 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -1.3008 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -2.7758 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 -2.6529 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -2.8053 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -2.6877 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -3.5041 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -3.5342 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 1.0796 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 1.0622 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 1.0895 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 1.0858 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 1.0544 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 1.0484 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 1.0485 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.0358 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 1.0275 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0491 1.1150 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.0998 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.1202 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 1.1119 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -1.5018 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 -0.8874 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 -0.6830 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -1.3631 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7263 -0.9128 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -1.5197 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 -1.3885 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -0.7184 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 -3.3680 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3886 -2.6797 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2084 -2.5509 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1232 -3.1577 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -2.7163 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -3.3933 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9889 -3.1927 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -2.5920 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9563 -4.4611 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -3.7299 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -3.7534 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -4.4945 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 1.0195 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.0042 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 1.1355 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 1.1165 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 1.1467 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 1.1399 2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 0.9515 -3.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 7 10 1 0 0 0 0 7 60 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 29 2 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 27 2 0 0 0 0 21 30 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 26 2 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 654092 > 1 > 1 13 17 15 2 19 9 8 16 7 20 3 11 12 4 6 14 18 5 10 > 32 1 1.45 10 -0.51 11 0.36 12 0.36 13 0.36 14 0.36 2 1.45 21 -0.01 22 -0.01 25 0.09 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 5 -0.65 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 7 -0.34 8 -0.85 9 -0.85 > 6.4 > 11 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 anion 5 23 24 25 26 29 rings 6 21 23 25 27 30 32 rings 6 22 24 26 28 31 33 rings 6 8 11 12 15 16 19 rings 6 9 13 14 17 18 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009FB0C00000001 > 71.8956 > 56.028 > 10554248 39 13479399561721776264 10556698 54 13985485063453040143 11331351 85 17968382256123454133 11763715 3 18336564762481211348 11796584 16 18340201895357820059 12106331 60 16916799477951096993 12422481 6 17775003474917835543 13383668 262 18129963277001304374 13533116 47 18342739568859553816 1361 4 18410856598495657074 13782708 43 18410009927133696234 14211702 104 18411140250909952051 14251751 18 18411985758472250127 14739800 52 11023562254658425463 14950920 106 16629405925476355171 15064981 194 13623522481968476871 15183329 4 17312820493737941803 15352257 5 18411700993218359283 15475509 35 18273209820551989274 15475509 8 16878795863623001612 15575132 122 11386375824189050555 17913733 40 14333139558928228805 19958102 18 17822007640181746507 20775438 99 17168717439746823218 21033648 29 14117515398572305208 21599406 157 17894909641753691855 21641784 216 14273736192616862558 23559900 14 18343293773985585401 23569914 152 16232752457884422719 23569943 247 17605549938363717275 24771293 8 17168144602578746628 25122255 55 18411704283469198299 2838139 119 8213876868047675923 34797466 226 17676215671325274004 3886686 26 16263220913438514546 392239 28 17131837607626429895 394071 54 14548724132850173690 4015057 19 16806173301472036645 439807 62 18412545444609397971 4435113 14 18339374014621697947 50009960 94 18192975064271329610 5104073 3 17346883346849903137 531348 171 18188769440783949353 77296 10 18412263934639523913 > 642.53 18.43 3.46 2.04 1.78 4.26 -0.6 13.23 2 0.02 0.18 -0.28 -0.5 -0.17 > 1372.054 > 358.2 > 2 5 10 $$$$