69271712 -OEChem-04252412433D 39 41 0 0 0 0 0 0 0999 V2000 -5.0419 -3.5287 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 3.0266 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 2.1199 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.8924 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -0.9968 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -0.5016 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -0.1261 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 0.8252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 0.4254 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7963 -0.5692 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 -0.5679 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 0.8695 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -1.4092 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0432 1.3330 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2405 -0.9458 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -1.4770 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 0.4735 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -1.8555 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 -0.8895 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 -2.0953 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2683 -0.8855 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 -1.0274 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 0.5169 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -1.0259 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 -0.8835 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 0.5183 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 1.5942 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -2.4805 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 2.9581 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -0.9008 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 2.4041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.7001 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 1.9016 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -2.2201 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 1.2184 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 -1.1963 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 3 0 0 0 9 20 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 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 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 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 22 39 1 0 0 0 0 M END > 69271712 > 0.6 > 1 14 7 12 8 11 3 13 4 9 6 5 2 10 > 30 1 -0.18 10 0.1 13 -0.15 14 -0.15 15 0.62 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 3 -0.55 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 5 0.14 6 -0.14 7 0.03 8 -0.01 9 0.12 > 3.2 > 8 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 3 5 11 12 hydrophobe 5 3 7 8 9 15 rings 6 6 10 13 14 17 18 rings 6 7 9 19 20 21 22 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 042100A000000001 > 72.5294 > 40.684 > 10 15 18201988955326639218 10411042 1 18266460005101284555 10595046 47 18334297561399235132 10622 236 16837678862695601583 11045515 52 18113334215529258173 11315181 36 18408044009033432977 11524674 6 16917068867290919719 12107183 9 17543627535278571432 12166972 35 17676491678512991084 12236239 1 17822011995119867428 12516196 113 18131630076056071936 12760667 363 18343863338393974159 13167823 11 18410009940023742766 13288520 33 18411139134666295709 13631057 29 18411135848599875355 13911882 115 17917720067397759326 1420 363 18202565068800992742 14251732 16 18412542150358646680 14341114 176 18412267246191457180 14461889 52 18341324583552525730 15183329 4 18335422357214905978 15196674 1 18410575123333615333 15250474 111 18188480285936702826 15352361 1 18410574028596963783 16087824 20 18264768771824867637 17492 89 17978790435514041779 1768 4 16772936147901840626 17780758 139 17988931072194933323 17834072 33 18261115171118680436 17844677 252 18412269436672458832 17857418 61 18334855004835369954 18222031 100 17676483965179020924 18681886 176 18411135862186059408 18927931 339 18410579487585001183 20028762 73 18411697716744303510 21033648 29 16987697027551011344 21054139 6 18113615694848116346 21267235 1 18409174324519719961 21623969 137 17203614770248883366 220451 1 18187931638334503482 2297311 6 18342745095701884684 2303208 19 17704079465242397406 23035841 295 18407760339623553955 23081809 10 17531250526727897868 23198884 109 14923943431920994373 23402539 116 18334572438646692285 23522609 53 17970938612368720260 23559900 14 18411692205973793033 23569914 152 13122162676565818666 3004659 81 18186799205413066820 335352 9 18410009928267794133 34797466 226 17847067692818466308 3545911 37 18411138000309769268 397830 11 17774144842926549394 4073 2 18187088394346545266 4214541 1 18410855430274777061 5104073 3 18272088322453810368 531348 171 17386836214868767631 559249 180 18334855009552232767 59682541 35 18130775790635188562 59755656 215 18410575050409323142 59755656 520 16515406265936847051 67856867 119 18261677072894795148 7062679 117 18408888425283764679 7495541 125 17988359364349793944 7970288 3 18123466339839007039 9709674 26 18270404875973660111 > 438.79 17.67 2.65 0.76 15.68 0.41 0 8.85 0 -4.48 0 1.01 0.12 0 > 945.245 > 243.8 > 2 5 10 $$$$