52374037 -OEChem-03292402233D 38 41 0 1 0 0 0 0 0999 V2000 -5.7369 -0.4554 0.8620 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 0.5271 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.5609 0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -0.8884 -0.2695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3436 -2.1315 0.1098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -2.1313 0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.2619 -0.9349 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1091 1.3251 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -0.1119 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 0.5640 1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 0.0440 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.4531 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 0.2252 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -0.6692 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.5705 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7987 -0.8985 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -0.0483 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -0.8672 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 1.3008 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 -0.3330 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 1.8215 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 1.0215 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.5986 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 1.5464 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 2.2861 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 -0.2845 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 1.2235 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 1.7283 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 1.2189 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.3360 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 -0.8878 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 -1.5332 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.0071 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7055 -1.3077 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 1.9202 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 -0.9462 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 2.8694 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 1.4568 0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 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 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 52374037 > 0.6 > 1 86 42 63 58 77 60 43 61 47 102 83 91 88 96 95 75 74 98 33 57 37 29 2 100 68 93 85 14 99 41 6 25 52 4 89 16 9 101 27 62 71 72 13 45 65 64 19 79 66 36 70 92 76 44 69 3 17 73 21 94 34 28 31 11 23 20 24 82 55 5 90 48 40 32 87 22 54 50 39 49 84 35 78 97 53 8 18 46 80 10 7 30 12 81 51 38 59 67 56 15 26 > 27 1 -0.08 10 0.18 11 -0.14 13 0.57 14 -0.15 15 0.32 16 -0.11 17 -0.15 18 0.23 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.66 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.31 5 -0.42 6 -0.23 7 0.48 8 0.3 9 -0.18 > 3.8 > 5 1 2 acceptor 5 1 9 11 14 16 rings 5 4 5 6 17 18 rings 6 17 18 19 20 21 22 rings 6 3 7 8 9 10 11 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031F2A1500000001 > 40.7966 > 25.538 > 10 15 17531523304670738396 10090160 65 18410293605734630274 10366900 7 17822021886883146232 10595046 47 18341896289968310409 10912923 1 18202567250148637219 11045515 52 18408317783524646421 11089746 13 12324246070349558774 11287383 113 18040435516063690315 11646440 116 15864076451426223389 12107183 9 17551805715418866611 12166972 35 18412827980537937312 12236239 1 18060703883566959548 12390115 104 15122969296151090651 12553582 1 16845561020249831261 12596602 18 17917992801799101736 12788726 201 17489315152949246275 128620 24 18334576836740669557 12916754 54 18337390422497857502 13009979 54 17557989438372050082 13533116 47 18341612594725882722 13583140 156 17095524010983099186 13631057 29 18198057195565878415 14251764 18 17846784010323088811 14251764 38 17095243618180483252 14341114 328 17917716785989672247 14787075 74 18202848759506243715 14848160 23 17312822688555946115 15183329 4 11241965988577093931 15537594 2 17847061095178993951 15788980 27 18408602535059496812 16988056 13 16107533992240509422 17349148 13 18411699859800219234 17492 89 18127131870823638334 17834072 33 18131351925162352833 17844677 252 18335423417839557348 1813 80 18271255962609110413 19377110 9 18202001014656004458 19489759 90 15502371236269900133 200 152 18409728448183589585 20645477 70 18260264110422098866 21033648 29 17822559586270712716 21033650 10 17272887301249375272 21065198 48 18202006477743517858 22950370 63 17703791422775335523 2297311 6 15626232333514362289 23402539 116 14201393906893316351 23522609 53 17702409379730766481 23557571 272 17240198815922913637 23559900 14 16008756801147029030 23598288 3 17487895597121995209 34797466 226 16515697648959945295 351380 180 17022901267884338452 351380 3 17632574968080835863 3545911 37 18334859437558026502 4325135 7 18342458153184041279 4340502 62 18187083974904435650 474 4 18336550525170331940 5104073 3 18042116570811883768 5283173 99 16950833731292591397 5385378 56 14129604512193870881 542803 24 17775286066775309820 59755656 215 14779537959864013682 6913067 236 18114453539428953444 7495541 125 18201715201735788362 9981440 41 14129054795177341089 > 430.81 14.27 1.6 1.43 1.07 0.25 -0.08 1.26 0.4 1.78 0.13 -2.01 -0.41 -0.67 > 928.9 > 239.3 > 2 5 10 $$$$