60258814 -OEChem-03282414183D 43 45 0 0 0 0 0 0 0999 V2000 3.7629 1.6945 0.7370 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 3.0649 0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 1.2763 2.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 1.0206 -1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 0.6326 -0.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 0.1994 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -0.1827 -1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 1.4104 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 0.9609 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.4229 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 2.1732 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 0.1984 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 1.9485 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -0.7491 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9388 0.7274 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 -0.1061 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 -0.6017 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -1.5215 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8097 -1.3171 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 0.0839 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -0.8881 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 -0.8359 2.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.8618 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.6574 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -3.4297 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 -0.6630 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -0.1829 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 2.9433 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 1.0254 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 -0.6066 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 2.5567 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 0.0578 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -1.1134 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -0.7244 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 0.4569 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 -1.2760 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -1.5615 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 0.1022 2.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 -1.2382 3.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9309 -3.4650 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 -3.0995 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -4.4735 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8631 -0.8703 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 20 2 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 60258814 > 0.8 > 1 72 39 22 30 49 70 3 31 67 61 54 9 53 69 42 56 21 45 4 59 52 50 11 15 48 40 24 37 44 63 32 46 5 58 43 41 57 60 6 62 55 7 10 68 33 66 71 2 35 51 8 29 34 38 47 20 23 36 13 27 16 26 19 17 25 18 12 64 28 14 65 > 40 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.2 15 0.54 16 0.12 17 -0.14 18 -0.15 19 -0.15 2 -0.65 20 0.16 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.15 28 0.15 29 0.42 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 0.09 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 14 18 19 23 24 25 rings 6 7 16 17 20 21 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039779FE00000001 > 74.9513 > 45.691 > 10951579 204 17678170504568706253 11059845 2 15334927520809228050 11595378 159 15984828090683930971 11796584 16 17095525119221869857 12107183 9 17699303061813329233 12596602 18 16630240393938935355 12730499 353 18409168852958524048 12778500 126 17631746979916673721 13150687 139 18043553783930599596 13533116 47 18059859467253110187 13583140 156 17488179486112504089 13617811 41 16370724825499789967 13914758 101 18059573535086991089 13955234 65 18343014536707869904 15142526 21 16841608439473655016 15664445 248 17168154459438441980 15799311 1 18271535285569777007 17844677 252 18411983537958431137 17909252 39 18041555815581482946 1813 80 18340494369582466564 1979834 28 18337666520624270312 20554085 129 14764071113249553199 20645477 70 18412822478304561772 21033650 10 16009874905250685244 21285901 2 18040994021069047100 21315764 119 16371283295296198287 21421861 104 17489315157080617844 21623969 137 18410573985404951134 21641784 216 15068618241466695271 21682296 61 18338238154959353015 22061861 79 18334575733451266639 2215653 11 18040712568026049839 22182313 1 18187350017942170325 22224240 67 18200583835201196080 2303208 19 17967540077776909931 23559900 14 17603874385616536671 23569914 152 17327421785550036871 239999 70 17894629296748804184 3089732 80 18260274027369924475 3178227 256 18340480158696460936 345986 75 17775003419262036946 34797466 226 17168152264556854229 3633792 109 18342168948479442791 394071 54 18271815639401397042 4340502 62 17845924239063552904 439807 62 17822292318992959026 46194498 28 17967254213180320436 5104073 3 18271523092010099601 5326457 24 18200588220056967135 57359948 33 17603864481511532892 7918774 8 17894927212986528267 8509985 295 16487255465182482193 86090 222 18187656811809548699 8988823 20 18343865519678087374 > 506.37 15.37 2.97 1.75 21.85 1.02 0.34 6.42 1.44 -6.22 -0.28 0.68 0.22 2.07 > 1083.66 > 279.6 > 2 5 10 $$$$