10591375 -OEChem-03282410193D 40 41 0 0 0 0 0 0 0999 V2000 5.0683 1.4136 -0.0742 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -2.7280 0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 1.4236 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -0.7852 0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 1.3467 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 0.6331 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -1.5595 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 2.8063 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -0.6793 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -1.5081 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 0.7862 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -2.0151 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 3.5222 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -1.2925 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.5886 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -1.2145 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -0.5494 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 0.7149 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -1.2009 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 1.3446 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3157 -0.5714 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4135 0.7013 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4477 -1.0262 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -2.4546 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 3.1090 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 3.1405 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4138 -2.6404 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -1.1743 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -2.6073 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 3.2967 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 3.2340 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 4.6055 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -2.3712 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 0.4673 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -2.2997 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 1.2445 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -2.1920 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 2.3323 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 -1.0721 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 1.1907 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 10591375 > 0.8 > 1 2 > 28 1 -0.38 10 0.62 11 0.62 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.42 40 0.15 5 -0.42 6 0.5 7 0.3 8 0.3 9 0.03 > 4.4 > 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 17 18 19 20 21 22 rings 6 4 5 6 9 10 11 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00A19C8F00000001 > 81.026 > 25.373 > 10411042 1 17977664213210813178 11045977 3 18259707804835754131 11578080 2 13263839276757931468 11595378 159 16009294445164029845 12107183 9 17762338016442112715 12236239 1 17989488520110839395 12403259 415 17895186689283128421 12616971 3 18131348631397210175 13402501 40 18260265244029448197 13533116 47 18201720656323220208 13878862 14 18265309825174729573 14170010 4 18411981381752655032 14341114 176 18335707143816681821 14464042 87 18060425698445871769 14790565 3 17830459736763148020 14933364 13 18334861606553434135 15081414 286 18412549829486111952 15183329 4 18337675222148403291 15196674 1 18408040715183562765 1601671 61 18408320008201076388 16992752 21 17686619040301010914 17844677 252 18411143524317934107 18335252 114 18341886360674023717 18681886 176 18272926124602627458 20612939 158 18409454686614675725 20645477 70 18413110545782174518 20832881 197 18261954055361795658 21033648 29 17531512240555000389 21065198 57 18334858355147438979 21267235 1 18338805524033195135 21279426 13 18336826381633468133 21452121 103 18339633555489773160 21709351 56 18341324535875511511 221357 26 18409164377328249709 22289505 5 18337106770204810398 23559900 14 18411976966563146243 239999 70 18412266108262702190 29717793 49 17775007847231127710 3004659 81 18259988141746273646 335352 9 18409448077240684974 3411729 13 18263075673618942632 350125 39 18408603660425850613 3545911 37 18334858342462587749 4073 2 17895198860672345443 4214541 1 18335420154318409799 495365 180 18129656538472809824 5104073 3 18334577967102981323 543358 83 18410012126272801370 59755656 215 18334295361705897814 6443956 14 18410857651215734076 8272917 22 18411421734766299446 9995097 60 18408885165788507553 9996256 80 18409729608294595727 > 434.9 14.88 2.96 0.79 17.59 1.62 0.02 -0.59 1.09 -4.26 -0.36 -0.16 0.08 1.13 > 902.373 > 249.5 > 2 5 10 $$$$