56658044 -OEChem-04192420143D 83 91 0 1 0 0 0 0 0999 V2000 0.8281 2.7158 1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 1.5995 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.9856 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 5.1760 0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -1.9201 0.1500 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3778 -0.4393 -0.5271 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7105 0.4779 0.6738 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7306 0.8882 0.3121 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5038 1.2898 1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9430 -0.6528 0.4892 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2806 -1.4399 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -1.0655 -0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6956 0.3543 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 1.1952 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -0.2809 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.5663 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 -1.1714 -0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7970 0.0450 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -1.1626 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 1.4036 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 2.7967 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -0.4248 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -2.8110 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -1.1712 0.2405 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3830 -2.6724 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.0485 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -0.6374 1.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2776 2.5567 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 3.9507 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 -1.1277 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7984 -0.6536 -1.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1686 -1.2888 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -5.3226 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 -5.1721 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 2.9168 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2605 0.8514 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 3.8206 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 0.8437 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 1.0918 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 -0.8488 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -2.1257 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0319 -2.0726 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -1.7107 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -0.3526 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 1.0045 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 2.2415 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 1.0921 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 -0.9181 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 0.4201 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 0.1822 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -0.2908 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -0.5429 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -1.8402 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -0.2418 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 0.5289 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2999 -2.3139 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -3.1057 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -2.2160 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -3.1362 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 -3.2426 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -2.8754 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -3.8656 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9271 -0.8756 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1045 2.4964 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.4541 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -2.1322 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4541 -0.8987 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8497 -1.5185 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.9674 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1234 -2.3829 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -5.3244 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -5.9830 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 -5.7283 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 -5.0716 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.4863 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0366 1.2333 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 3.4514 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 2.9133 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 3.5141 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 4.7066 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 1.2636 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1476 1.4287 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 5.8539 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 17 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 0 0 0 4 83 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 36 1 0 0 0 0 27 63 1 0 0 0 0 28 37 2 0 0 0 0 28 64 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 31 67 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 M END > 56658044 > 1 > 1 16 8 13 7 11 12 15 5 9 14 6 2 10 4 3 > 32 1 -0.36 12 0.27 16 -0.14 17 0.28 18 0.14 19 0.27 2 -0.56 20 -0.14 21 0.08 23 0.37 26 -0.19 28 -0.15 29 0.08 3 -0.68 33 -0.2 34 -0.2 35 0.28 37 -0.15 4 -0.53 5 -0.81 62 0.1 64 0.15 68 0.4 7 0.14 71 0.1 72 0.1 73 0.1 74 0.1 8 0.28 80 0.15 83 0.45 9 0.28 > 9.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 9 16 21 rings 6 16 20 21 28 29 37 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 18 20 rings 7 24 27 30 31 32 36 38 rings 8 6 7 8 9 10 11 13 14 rings > 38 > 7 > 3 > 0 > 0 > 0 > 1 > 2 > 0360887C00000001 > 193.5679 > 62.766 > 10411042 1 18194402195708648738 10554248 39 18336530673984413007 10675989 125 18408602595231159202 10721379 63 18411991277710674436 11135609 12 18336535028627570034 11720765 8 18411412874269717456 12107183 9 18126856993343488593 12633046 712 17971787452034245595 12788726 201 17846511335165156145 131258 43 18198634225176288558 13140716 1 17980756357629197352 13533116 47 18408887321704373639 13757389 114 17036989568233094540 13782708 43 18040715853787457275 13785724 45 18197785401281890094 14068700 675 18129658574018640147 14068700 686 17830461944070337563 14790565 3 17689718983884515021 15183329 4 17846223293552305157 15274700 232 17404586571880567919 15276724 80 18409733946417670173 15400415 2 17977949308369726393 15484559 13 18198637699608970398 15927050 60 18196374946848958286 16112460 7 18270696294485989889 16992752 21 18051423873182239790 17349148 13 16271940345721130227 18608769 82 17977108182876545131 19311894 1 17832988239300831304 19319366 153 18269555112393586276 20775530 9 18193262002114027094 21033648 29 17836082655995942000 21421861 104 18409161143080589504 22033318 11 17913517682806643641 22223350 30 17982159020881360776 22311459 1 18411699932920476384 23559900 14 18412828014069292598 23569914 152 17615374019688198911 24180151 248 18113340786628547076 255183 451 18270686338392919494 32027 91 18335980883568654163 376196 1 17340125959256356512 4058900 60 18122355837199288852 4073 2 18191874641951529531 4144715 1 18113625603822659691 44280117 145 17618791255037399134 46194498 28 17676207948984619590 513532 50 16701742773349290712 563151 97 17907571781125945119 57527306 92 15792579720304181276 57527452 28 15864620667149259130 59755656 215 18338241573595325156 6695519 79 17763488482855273730 6697151 62 18119220919095355663 6700243 42 17339589002808774742 70251023 43 18334859364084770322 9962374 69 18410000053336874031 > 753.56 14.25 5.83 1.32 28.9 1.87 -0.09 7.38 -1.11 -12.91 0.58 -0.13 -0.17 -0.94 > 1701.473 > 396.5 > 2 5 10 $$$$