60157962 -OEChem-03292409133D 49 52 0 1 0 0 0 0 0999 V2000 -0.0284 -1.3453 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 0.7730 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 0.1128 -0.2888 N 0 0 1 0 0 0 0 0 0 0 0 0 2.1853 -1.0421 -0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -0.5257 0.8905 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1623 0.4955 0.7772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3088 -2.2417 -0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5967 -1.8786 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.8614 -0.4697 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2144 -1.9903 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.2976 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 1.9216 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2655 1.0105 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8001 2.9137 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.4527 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 -0.4142 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -0.4648 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -1.2622 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 0.9027 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -0.6919 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 1.4729 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 0.6756 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3807 1.2847 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -0.1954 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 0.4976 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -3.2833 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 -2.6062 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -1.8140 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 -0.0165 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -2.8982 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -1.7086 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 -1.5773 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -1.4463 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 1.9715 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 2.2214 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 0.9565 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 0.7120 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 3.9075 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 3.0032 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 3.1168 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 2.5315 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -2.0436 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -2.3292 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 1.5819 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.3237 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 2.5392 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0345 0.7483 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3386 2.3257 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8320 1.2578 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 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 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 60157962 > 0.8 > 1 18 41 21 8 48 58 55 51 40 31 27 56 23 39 16 42 13 35 22 28 6 17 60 29 47 36 53 33 50 30 19 57 38 59 3 15 25 43 49 52 11 12 24 46 20 37 26 7 44 54 5 45 4 9 2 34 14 32 10 > 21 1 -0.43 11 0.27 13 0.27 16 0.78 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.14 3 -0.81 4 -0.55 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 6 0.27 9 0.28 > 5.6 > 6 1 2 acceptor 1 3 cation 1 4 donor 6 17 18 19 20 21 22 rings 6 3 6 12 13 14 15 rings 8 3 5 6 7 8 9 10 11 rings > 23 > 1 > 3 > 0 > 0 > 0 > 1 > 2 > 0395F00A00000001 > 53.5616 > 30.453 > 10 15 18260836994138757153 10014705 185 18409730642843247627 10291535 26 18412547604851003145 10366900 7 15913329087498100178 10411042 1 17979353394063081823 10595046 47 18337389439562451618 11089746 13 18412819175437800844 11315181 36 17822291344145847238 11370993 144 18260829255045753790 12107183 9 17904478511467509186 12236239 1 18335136501534927754 12596602 18 17822009826150665128 12616971 3 16226054405326017214 13073987 5 18333731329959268970 13167372 99 18408882932880377672 13403585 85 18411980286335495449 13583140 156 17632854248245096038 13785724 45 17834109746327471290 13911987 19 16988842778337752965 14251764 75 17623579649060200785 15196674 1 18410856555830151432 15461852 350 17346587600266378222 17093844 174 18411978087976774400 17844677 252 18337398244176596348 17980427 23 18408609162589869093 19489759 90 18410573998136651419 20281389 69 18409448077087463552 20511986 3 18334563634322516112 21033648 29 17988349442969831832 21065198 48 18335135389217584482 21150785 3 12967123944047719952 21236236 1 18410854365043552165 23081809 10 18040997371787057214 23402539 116 18413383237993545351 23559900 14 18272081729758313856 2838139 119 18337665300980191397 300161 21 18408882941153905106 314173 85 16370723734308980502 32027 91 17629500600758710366 34797466 226 17560529498962450892 4073 2 18040722498075101066 4214541 1 18410293605581402476 441001 317 18411700984649172849 445580 37 18339653308403167540 484985 159 12468929766409363833 5104073 3 18260822697047074002 5283173 99 18411979130963315529 531348 171 18202563951703931550 559249 180 18337387149891351746 5969126 39 18271237352890577519 6327066 14 18264765459766493309 90127 26 18339092535882042450 9981440 41 18336552633957362595 > 451.63 16.3 2.64 0.88 24.69 0.86 0.09 6.6 0 -3.65 0.03 -0.61 -0.16 -0.13 > 967.166 > 248.5 > 2 5 10 $$$$