9818903 -OEChem-05082411043D 47 50 0 1 0 0 0 0 0999 V2000 -1.5967 1.5083 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -0.1011 -0.0348 N 0 0 1 0 0 0 0 0 0 0 0 0 8.9314 -1.3053 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5978 -0.5562 -1.1841 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9401 -0.9176 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -1.0470 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6201 -1.2319 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 -0.0558 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 0.5025 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 0.3075 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 0.3234 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -0.6390 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.0088 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 1.3095 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.4061 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 2.2738 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 0.5414 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 1.8571 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 0.1497 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 1.0861 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.1632 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 0.7088 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -1.5404 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -0.6045 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8151 -0.9910 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -1.4647 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3956 -1.7791 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 -0.0892 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 -0.6621 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6128 -2.0116 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1545 -0.5329 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 -2.2470 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 0.6956 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -1.0176 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 0.1580 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 1.4405 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 0.7207 -2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.2899 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -0.4101 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -1.6680 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 -1.4271 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 3.2898 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 2.5983 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 2.1109 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -1.9185 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8805 1.4475 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -2.5661 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 25 3 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 M END > 9818903 > 0.8 > 1 15 7 19 17 8 12 16 18 3 2 14 21 4 10 20 6 13 5 9 11 > 27 1 -0.28 10 0.18 11 -0.04 12 -0.15 14 0.14 15 -0.15 16 -0.15 18 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.07 25 0.48 3 -0.56 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 0.27 8 0.27 > 5 > 7 1 1 acceptor 1 2 cation 1 3 acceptor 5 1 11 12 13 14 rings 5 2 4 5 6 7 rings 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0095D31700000001 > 51.7809 > 35.628 > 10299344 5 17203330022269592287 106641 1 16343698838336791562 10670039 82 16226040081815839781 11135609 99 18130506439196301831 11135926 11 18272086085451419791 11181472 205 15357970102393716612 11638347 137 15482677849772917662 12166972 35 18130790083358616889 12236239 1 17988928877266347065 12838862 33 18262224587278709698 13177829 20 15554441907948749914 13533116 47 18131070476087834760 13540713 4 17533512384653819385 13668630 136 18408041823221997035 13685833 64 18412547621413550873 13862211 1 18409170991598783216 13885169 127 18341614781428667361 14170010 4 18411698833108311336 14251764 18 17704356584373066376 15048467 5 11386365950217161081 15183329 4 16515400759688552541 15198563 99 17676765366498119773 15419008 47 17894623773363236269 15419008 91 18042667546439227581 15461852 350 14779273038139823523 155225 1 10953456336667450095 15690457 1 17846495937206096662 15706992 2 11170200808618257486 15716309 27 17346882260771581713 1577012 14 14056711336520917949 15849732 13 18408322206860264031 17093844 174 13470691443580256323 18006028 8 18342177760919157096 1818759 1 18060146435720177238 18335252 114 12757146896565474238 195137 175 13623533450111729014 2026 5 17701550498663812262 21150785 3 16877946044129133542 21267235 1 18410016537114621648 21792961 116 17313107427544206785 22224240 67 16272206388632517774 22956985 138 16699514961460575046 23035841 295 17418094334531004199 23522609 53 16987460774385681201 23559900 14 18266457783759232785 23576562 1 16082229556596701039 2838139 119 13406795523833382559 3004659 81 17894351094668846960 3009799 131 18040713675378577840 3092352 35 13840264792991500385 335352 9 18408610271382332366 4325135 7 17775004579035302582 4340502 62 14692576511407948324 474113 269 16950832598107034130 5104073 3 12031250372047951455 5283156 175 18060703892705449033 54039377 194 18343021129910021567 5718773 13 18266459811474633730 5758199 1 8935001468807736013 59682541 35 11239994577503608279 5969126 39 18341047437249195325 59755656 215 17894345575414371235 6081469 158 17749107765066700078 9953998 17 12823295711347936767 > 498.66 25.72 1.64 1.12 4.73 0.5 0.39 -13.42 6.31 -1.25 0.05 2.45 -0.02 1.17 > 1092.312 > 273.1 > 2 5 10 $$$$