46668787 -OEChem-04162406433D 53 55 0 1 0 0 0 0 0999 V2000 -0.9144 -3.1353 0.9043 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9499 1.2474 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3395 -1.4518 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6803 3.2037 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0775 1.2085 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 1.3846 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -0.8596 0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -1.0218 0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5082 -0.0156 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1001 -0.4581 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -0.2595 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 -1.4349 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 0.1041 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -1.2872 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -1.8494 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -0.3105 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -1.7133 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9139 1.8873 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -2.9881 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.5019 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 0.4818 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8488 3.3698 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 0.2699 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 1.7590 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -0.5972 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5026 -0.3991 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 1.9573 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 0.8782 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7371 -2.7300 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 4.2617 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -0.5922 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8838 -1.3085 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -0.0193 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 0.3597 -2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 -1.8800 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 0.8682 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 2.0271 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -2.5995 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 0.1396 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -3.8328 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0457 -1.7032 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 3.6106 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7562 3.6959 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 3.8992 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 2.5654 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 -1.5696 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1020 1.0327 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -2.7529 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1751 -3.0535 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5497 -3.4505 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 4.1111 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 4.4153 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 5.1808 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 37 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 46668787 > 1 > 3 16 31 46 39 44 19 21 38 40 27 13 18 43 14 15 24 22 41 17 4 36 8 50 10 33 25 20 23 37 1 45 7 32 42 54 48 6 51 35 11 29 49 9 47 55 52 26 12 2 30 28 53 5 34 > 39 1 -0.08 10 -0.14 12 -0.15 13 -0.15 14 0.05 15 -0.15 16 -0.15 17 0.17 18 0.57 19 -0.11 2 -0.57 20 0.44 21 0.09 22 0.06 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.73 7 -0.57 8 -0.49 9 0.44 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 17 19 20 rings 6 10 12 13 14 15 16 rings 6 21 24 25 26 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 02C81BF300000003 > 92.5504 > 45.673 > 10 15 15357701903166484942 10280341 67 18334566911008893588 10369192 42 18341895173830773623 10454371 7 18343306980809391159 10595046 47 18336543820863773395 10669705 176 18412547591391530254 11007060 377 18336273417689987411 11315181 36 18408884024118439133 11409948 41 16056340332637073828 12082328 90 18272087188988625879 12133447 93 18338248063538875372 12539745 222 15792579728878947507 12539765 74 18201163161300590350 12821665 9 18410572878004774795 12838862 33 18114730607859064964 12895837 130 18271805765123981868 12925494 130 18193553600708144480 13422730 43 18335413616587356106 13631057 29 18411978079957220851 13726171 33 18130232537280402235 14190465 44 17969789764329463844 14251764 18 17967814955119578654 14394314 77 18336830801393017181 14556957 393 15769511918792029512 14849402 71 18408604790039322033 15198563 99 14836128702390939979 15289351 153 18409158918920403056 15301273 46 11241962694706423302 1577012 14 18335701602881907363 16126227 98 18408605885118273907 16989713 51 17560224947585954367 16992752 21 18341610461113703911 16994733 274 18186802435455898937 17686467 74 18260546771178652057 20691028 202 18334861632255049636 21130935 74 18187647959734362379 21150785 3 17346320431736377638 21298829 104 18335143068202599092 21424621 283 18409167692773925002 21795232 338 18271814553935747307 22224240 67 18186518817538102214 23081809 10 18334571305113436539 24771293 8 18334577940605722684 25269216 80 17345742114321400559 2851757 15 18411983585709356610 3918712 181 18338229371598745808 397830 11 13191211023178823487 4073 2 18187090508167202995 44880568 143 18130798832222725028 5080951 261 16009044904033653955 5265222 85 18201998858799342695 54039377 194 10015586121336227528 5470011 282 14836126598432216548 559249 180 9223223049720656003 5758199 1 18260833678497896235 5937810 71 17917721162567090177 636775 72 18338515348001590032 9831232 110 8214152880242666160 > 582.82 27.57 3.99 0.98 16.08 2.47 -0.21 20.9 -2.75 -3.68 1.33 1.16 -0.23 -0.71 > 1234.605 > 329.9 > 2 5 10 $$$$