446220 -OEChem-03112017483D 43 45 0 1 0 0 0 0 0999 V2000 -0.6923 -0.1549 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 2.7599 0.3222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 1.7946 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -2.3104 0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -0.3456 -0.8103 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0908 0.1240 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5793 -1.6811 -0.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6155 0.5331 0.8254 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4745 -1.1044 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -2.3020 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -1.4497 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -0.6278 0.5429 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5776 -0.3774 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 1.7488 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -1.1061 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 3.9831 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -0.4858 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -1.1079 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.6932 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2013 -0.5255 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 1.2756 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 0.6662 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 0.9639 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -2.2915 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4706 0.8389 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -1.1442 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -1.1078 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 -2.8803 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -2.9750 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.9525 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -2.4399 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -1.2861 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -0.7386 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -1.0098 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 0.6360 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.3820 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 3.8209 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 4.7053 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 -2.0340 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.1805 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 -0.9994 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 2.2020 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4679 1.1195 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 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 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 446220 > 0.8 > 1 14 15 8 9 3 16 7 6 12 11 5 10 13 4 2 > 24 1 -0.43 12 0.28 13 0.27 14 0.66 15 0.63 16 0.28 17 0.09 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.81 6 0.27 7 0.27 8 0.06 > 6.2 > 5 1 3 acceptor 1 4 acceptor 1 5 cation 6 17 18 19 20 21 22 rings 8 5 6 7 8 9 10 11 12 rings > 22 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0006CF0C00000001 > 64 > 25.371 > 10366900 7 17822013103606382875 10906281 52 18334305288077114432 116883 192 18270122292684299228 12011746 2 18342745091712729926 12166972 35 18131070424621625529 12403260 363 18341040870523040467 12553582 1 18409451349620246088 12633257 1 18334285474728287539 12788726 201 17971476200465794930 13134695 92 18334854996139790948 13140716 1 18263077880456231090 13464514 151 18190189073303783256 13583140 156 18040720290129595123 15163728 17 17536895620793231924 15210252 30 18188226324847187260 15238133 3 18261108556832082266 15475509 8 17985291593495280804 15664445 248 18341908372449669428 15848700 24 18341891853435677734 15848702 151 18271523100963686415 1601671 61 18341055138098410276 17349148 13 18059855047979883707 17492 89 18340766069710172023 17818456 19 17702955721145653257 17844677 252 18410859884788586611 18186145 218 18410004438766683571 18335252 114 18192981631608173477 18681886 176 17988640835136869522 19078846 21 18261950747920193664 20645477 70 18340486780559649671 21033648 29 17023169536364017973 212847 35 18114179700988633907 21421861 104 17754454556256848274 21478907 32 17905324022871606578 21709351 56 18341886390595993367 21860390 5 18340768233982909764 22289505 5 18335979779133766093 22393880 68 18197506335749430828 2255824 54 18410572924489889850 23402539 116 18269547256582202131 23558518 356 17754174498608749907 23559900 14 18202560704681729515 3004659 81 18202562878499547081 3060560 45 18202568384558379022 312423 11 18059023886087804681 345986 75 17462261561736414858 34934 24 18410011057279839594 474 4 18264201581566872649 5104073 3 18411138078341692611 543358 83 18411142441506257468 5895379 119 17702401584127740329 5939293 188 18410854382502989600 633830 44 18409722989681193567 67856867 119 18271232941436619593 7164475 11 17974289824930286038 7364860 26 18341051938226910104 7495541 125 18114187457820961547 74978 22 18337112362226141859 7832392 63 18411699932413872746 84936 182 18055634168374335688 8509985 295 18261105227852801795 9709674 26 18340487893241490067 9971528 1 18343580711870123546 9981440 41 17760921144827218681 > 424.29 10.14 2.94 1.08 11.58 3.06 0.01 -0.99 1.2 -2.6 0.27 -0.64 -0.15 -0.64 > 910.831 > 233.9 > 2 5 10 $$$$