60452145 -OEChem-04192422573D 53 54 0 0 0 0 0 0 0999 V2000 1.7224 1.4117 -1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 -2.4910 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 2.1916 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 -0.4213 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 -0.4438 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -0.8505 -0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 0.9151 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3998 -0.8029 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6271 1.0462 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -0.7282 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3729 0.6490 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -0.5657 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -0.7384 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.2425 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -0.1598 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 0.6775 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.3898 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 1.4347 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -0.9276 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -1.2001 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 1.1622 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 -0.1552 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6368 -3.4992 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 3.5078 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -0.6443 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 1.1705 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 1.6577 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0626 -0.1461 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -1.8302 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 2.0781 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9551 0.4095 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -1.4904 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 -0.9557 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4531 0.6497 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1776 1.3886 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -1.4573 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 0.2866 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 -1.6545 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 0.0994 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -1.7821 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -1.1402 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 1.6519 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 2.4400 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 -1.7214 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -4.4615 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 -3.5407 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -3.3932 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 4.1997 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 3.7783 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 3.6393 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 -0.8426 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 0.2414 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3965 -1.5125 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 40 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 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 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 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 60452145 > 1 > 9 39 66 31 100 87 81 79 53 41 84 93 88 51 46 90 5 56 92 43 21 29 49 3 63 91 50 64 54 60 77 24 34 72 95 11 58 85 42 83 45 99 86 61 67 98 75 62 65 14 59 44 1 101 52 17 57 74 40 70 80 30 97 28 69 4 32 22 71 78 38 89 16 10 73 96 48 55 36 23 6 47 94 20 25 12 13 8 76 27 33 82 18 26 19 2 7 37 35 15 68 > 27 1 -0.57 12 0.27 13 0.3 14 0.62 15 -0.14 16 -0.18 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.28 24 0.28 25 0.28 3 -0.36 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.81 6 -0.73 7 0.27 8 0.27 > 10.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 17 18 19 20 21 22 rings 6 5 7 8 9 10 11 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 039A6D3100000009 > 75.4009 > 40.606 > 10 15 18413110558571688952 10299344 5 18186801388116205410 10319926 262 18271796956219995360 10411042 1 18052537970597963487 106641 1 18334294297340069736 10835480 77 18130787798298643789 11315181 36 18260547835993061357 12516196 113 17894910733371255796 12596602 18 18409448051386147544 12616971 3 16950573172558536310 13073987 5 18337114454049112695 13403585 85 18343302548413736629 13668630 136 15357698599677062978 13782708 43 12829791629364482097 14251764 18 18259987080773203076 14394314 77 17895192143301516789 14461889 52 18202847665028431790 14844126 61 18339082709160951827 14849402 71 18115594880408721380 15021287 119 16877948230425867093 15348495 7 18272365408400919562 15461852 350 17703781535998192717 15716309 27 17967811656895762710 16989713 51 17202192117797751095 17093844 174 18334292050840312145 17780758 139 18408039628641369479 2026 5 13984654837483795944 21130935 74 18335422305643877538 21150785 3 11167931473186253964 21315763 178 17676201343250584026 22061861 79 13767929018316815566 22224240 67 18059851783942038510 23081809 10 17748835124510390540 23522609 53 17824005423129935716 23559900 14 18342454893842180401 3663271 9 18334290951512963338 4073 2 18408890637751623978 5104073 3 18268436732795384139 5364581 5 18057596762306853945 559249 180 18113336393351080399 58260988 114 16443645592216180467 67856867 119 18263368151647913588 68570916 9 18335138752387766028 9953998 17 18272649069057320642 > 481.05 25.24 2.56 1.14 37.81 0.01 0.2 1.95 10.36 -6.06 0.03 0.93 -0.15 -0.98 > 983.515 > 279 > 2 5 10 $$$$