55715228 -OEChem-04242409333D 62 65 0 1 0 0 0 0 0999 V2000 -5.8808 -0.5079 0.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -2.3156 -1.4082 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0547 -0.2065 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -0.8369 2.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 0.7742 -1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -0.5266 -0.5880 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.7423 0.7601 0.7018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 2.3438 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -1.3667 1.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4707 2.5177 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -0.1379 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 -2.1552 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 2.0014 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6797 2.4511 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -2.4781 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 -1.2192 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 0.6578 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 1.1036 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 0.6461 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 -0.9504 3.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 1.7674 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 1.0952 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -1.8200 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 1.9272 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6816 0.3888 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 2.2174 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 0.8047 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 2.6335 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 -2.5451 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -3.5204 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -3.5036 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 -2.0200 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 3.5754 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 0.3512 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7854 0.5798 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 -3.0843 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3903 -1.5715 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 2.7379 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 1.9138 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 2.6753 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 3.2316 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9566 -2.9540 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2777 -3.2021 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 -1.5232 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 -0.5551 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 -0.1135 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 0.4036 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 1.1957 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 0.3164 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 0.4095 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8966 1.4711 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -0.2912 3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9732 -1.8277 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 -0.4179 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 3.1668 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.4871 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 2.7768 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.2080 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 3.5098 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -2.3995 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 -4.2019 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -4.1326 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 5 21 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 55715228 > 1.4 > 1 50 45 58 55 33 37 48 26 18 52 36 47 16 51 17 41 54 23 42 53 15 38 12 28 59 19 30 49 40 56 7 14 6 27 35 5 8 44 22 57 46 25 32 21 20 31 9 24 61 39 34 11 2 43 13 4 60 10 29 3 > 33 1 1.5 10 0.06 11 0.27 16 0.27 17 0.36 18 0.36 19 0.41 2 -0.08 21 0.57 22 -0.14 23 -0.02 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.11 4 -0.65 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 7 -0.85 8 -0.55 > 9.4 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 2 23 29 30 31 rings 6 22 24 25 26 27 28 rings 6 6 9 11 12 15 16 rings 6 7 10 13 14 17 18 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0352259C00000001 > 60.0608 > 45.69 > 10319926 262 18130790027645074768 10554248 39 9006787428045827832 10622 236 17840580728543546639 10816530 145 13398622840950253065 11135609 99 18411138018296448670 11136131 41 17693929005201309984 11211813 140 18335688460319255987 11963148 33 18191303785253986166 12422481 6 17561090241012714414 12717326 150 17171495724888633482 1361 4 18189903195695372586 13627167 48 12035716575094415014 13782708 43 18186520995018086020 14178184 131 18272931618108659014 14211702 104 18412260670833527246 14951699 99 9655581837340346160 15001296 14 18115583897796900722 15183329 4 18259987097837469446 15230672 131 18261106336655600605 15320294 125 18408890642020127335 15326923 133 17630059156591511166 15684393 108 17386585680952677575 15728490 51 18410574007702538404 17913733 40 15913337861799359902 18393751 57 11167675295672769485 19841028 212 18196086866829497503 19958102 18 17385720343710535282 20028762 73 18412266121374528862 20567600 247 17386008322112023976 208703 8 18262234529727573771 21585483 132 18187634843226071578 21599406 157 15357700816360593066 23522609 53 17976298773960910828 23559900 14 18127973208210458785 23569914 152 13698635523628483458 2748736 6 9871753472966939326 32027 91 18270112539272869713 3383291 50 18412825767822944067 397830 11 18131057260990013944 4058900 60 10375876285906704100 439807 62 18113625581677909889 45377200 153 18270413711497355062 5085150 59 18131069329484560599 5104073 3 17917432068228588616 531348 171 17895188849335725861 5718773 13 18335423469226151361 6201320 77 16956210575456281683 8863177 126 18342742957182821772 > 613.11 22.71 4 1.93 21.63 1.69 -1.1 18.08 -5.67 -3.16 0.84 1.49 0.63 -2.61 > 1266.066 > 350.8 > 2 5 10 $$$$