71267782 -OEChem-04182421073D 46 49 0 1 0 0 0 0 0999 V2000 3.3297 0.4236 -1.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 0.5493 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7412 -0.4851 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -2.3269 -1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0244 0.0567 -1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -0.2728 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 0.4295 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -1.0738 0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.9178 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.4224 -0.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 0.9995 -0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6839 0.7677 1.0032 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4709 -0.4417 0.5487 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5953 -0.0597 -0.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5786 -0.1762 -0.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3903 -0.9792 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -1.4643 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -2.1403 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 0.6070 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 1.1135 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 0.1635 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -1.4280 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7830 -0.4548 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -0.8798 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 2.7320 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 2.0707 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 1.6316 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9501 -1.3709 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 0.9760 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 0.5455 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -1.2997 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 -0.4600 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.1726 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -2.1696 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 -2.6960 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -2.8429 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -1.9152 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -1.1840 -2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 -1.5390 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -0.0147 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -1.6517 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 1.3339 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2178 0.3346 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 3.7744 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 -3.1167 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 -0.1974 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 M END > 71267782 > 0.8 > 1 58 13 35 50 34 4 41 22 65 33 59 21 48 56 10 66 31 44 20 12 18 62 46 39 37 32 8 7 43 25 52 42 45 23 61 53 28 29 60 27 24 49 26 63 16 38 11 64 17 30 19 57 6 54 5 51 3 47 15 55 9 14 2 36 40 > 29 1 -0.56 10 -0.57 11 0.54 12 0.28 13 0.28 14 0.37 15 0.28 17 0.37 19 0.41 2 -0.68 20 0.11 21 0.23 22 0.28 23 0.28 24 0.04 25 0.47 3 -0.68 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.15 45 0.4 46 0.4 5 -0.68 6 -0.84 7 0.05 8 -0.57 9 -0.62 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 9 19 cation 3 7 8 24 cation 3 9 10 25 cation 5 1 11 12 13 15 rings 5 6 14 16 17 18 rings 5 7 8 20 21 24 rings 6 9 10 19 20 21 25 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 043F75C600000001 > 72.9253 > 81.452 > 10906281 52 18335708187757751701 11552529 35 15768631252484663775 11796584 16 17967810565699821643 12166972 35 17168433747859716501 12236239 1 17095239229066199672 12403259 118 13398636043616541323 12553582 1 18333735719473633889 12633257 1 16128666244700054279 12670546 56 16200158672528825154 12788726 201 17968086478831326809 13533116 47 17275107232226207018 13544653 18 18060704996058493281 13782708 43 18059580144482698734 13862211 1 18335699477084118675 14528608 73 15502661532930264030 15183329 4 17313096441629799749 15788980 27 16660078914939630595 15880784 105 17131830988897203783 16752209 62 18187080624740105072 17138139 8 16951689292550780370 17349148 13 17894919528762488851 17844677 252 17386011710350447565 1813 80 18041007257905052212 18222031 100 18342174500912326861 19141452 34 17917434267351856655 200 152 17822008731018484665 21033648 29 17846768598888843497 21267235 1 18260839206141840611 21682296 61 17773889601204264582 22224240 67 17489295426818583114 23175994 123 18335708282146792397 23402539 116 18409443691957346849 23536379 177 15502367924807910353 23557571 272 18339636750571076640 23559900 14 18334861661961052908 23569914 152 17191208744360842399 239999 70 18261959652036387560 3004659 81 17822015336825839854 312425 54 17203335515717685627 314173 85 18413672417820013313 4340502 62 15769773584989069590 5104073 3 18129384800482215706 5283173 99 17822280242098551101 5326457 24 17416957499553277623 59755656 215 18335137544811255431 6913067 236 18201988937165717606 > 460.24 13.25 2.11 1.56 1.59 0.64 0.28 -5.84 2.28 0.74 0.1 -0.59 -0.51 1.78 > 993.756 > 251.1 > 2 5 10 $$$$