60160460 -OEChem-04242405083D 47 50 0 1 0 0 0 0 0999 V2000 -1.9882 -1.1548 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 0.4093 1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -2.5853 -0.8555 N 0 0 2 0 0 0 0 0 0 0 0 0 4.3972 2.1896 1.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -1.6037 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1756 -2.5975 -1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -2.3225 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -0.4660 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -2.9585 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -3.5046 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -1.2484 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 0.2364 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 1.3545 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 0.7895 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -0.1335 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 2.4851 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 2.3010 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -0.7343 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.6550 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 1.7231 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 0.9391 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 3.0241 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 3.2022 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -3.5852 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -2.2296 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -3.1153 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -1.6584 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 0.1115 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 0.2055 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -3.7513 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -2.1889 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -3.5963 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -4.5065 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -0.6608 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 1.0144 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 1.7088 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 0.4679 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 0.4659 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 2.3703 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 3.4699 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6609 2.6865 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 2.8119 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -1.3888 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 1.5634 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 0.1496 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 3.8719 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 4.1971 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 21 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 60160460 > 0.8 > 3 63 73 39 75 69 30 74 15 32 7 84 24 91 58 17 28 68 37 57 22 81 27 18 83 54 62 33 87 92 45 85 82 23 71 16 59 29 8 79 55 77 4 44 50 31 76 78 90 65 80 38 93 67 9 86 89 42 34 88 52 70 51 60 36 66 40 43 53 35 5 10 6 94 41 49 1 13 11 25 56 20 61 14 72 2 46 26 48 47 19 21 12 64 > 22 1 -0.43 10 0.37 11 -0.04 12 0.06 15 0.66 18 -0.18 19 0.03 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 0.16 3 -0.84 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.28 6 0.37 8 0.14 > 6 > 6 1 2 acceptor 1 3 cation 1 4 acceptor 5 12 13 14 16 17 rings 6 4 19 20 21 22 23 rings 8 3 5 6 7 8 9 10 11 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0395F9CC00000003 > 81.3807 > 30.447 > 10928967 22 8502382156208172401 10937287 8 18341047518525831284 11221954 11 18339372975375794662 11370993 70 18411416249845454212 12107183 9 18264470919794212896 12173636 292 18121780796796859094 12422481 6 18044349679123114720 12596602 18 14274324487035257533 12633257 1 16225769639908732133 12769317 202 18341325608994933889 12788726 201 17686623858620280898 12925494 130 18120659029292971289 12978246 48 18337393854399097857 13103583 49 12540968539452207093 13134695 92 17903634081852389751 13140716 1 18408887360474857554 13583140 156 17095788997559410365 13590594 115 17691979163162849690 13878862 14 17826780453150063669 13965767 371 18114451323595282364 14142880 1 18119799455094314399 14251764 38 18338236075804388708 14251764 75 18340499957488672393 14466204 15 18263355885716726656 14848178 96 18413671305165280505 14932701 244 17055526118664236781 14955137 171 17974564702553173322 14957384 54 18265325278519554416 15422964 175 9078839528587923230 15475509 84 17033591544404957538 17980427 23 17626093153529569995 18681886 176 18055064368143456875 20567600 299 18053377695741688197 20715895 44 18340480046199356713 21304303 282 17699535299243176302 21401589 2 18268712877659522073 21475661 188 18335421244512141892 21524375 3 18338796818229282431 21731228 192 18261391208418945770 21860390 5 18127978494539091086 22122407 14 17837508358259451801 22749437 52 18341053007542034388 235170 7 14548740616186153353 23558518 356 18192147312061037310 23559900 14 18127130762769613663 238918 7 18043228194231935292 283562 15 18122055679099510015 2838139 119 18130781278844016108 376196 1 18201716301632485862 394222 165 18411413986313365307 474 4 18411139134165051299 5104073 3 18117287956721675697 5895379 119 17054150255987252585 59124914 9 18411985732755122320 633830 44 18343303660535576901 7808743 9 17977111485221228956 79837 15 18188773988595458915 84936 182 18342175527277635497 9981440 41 18338793536805833442 > 451.63 9.45 4.5 1.29 6.68 0.67 0.12 -11.46 1.19 -3.16 0.35 0.11 0.2 0.46 > 976.815 > 247.3 > 2 5 10 $$$$