9926791 -OEChem-05052419373D 43 45 0 1 0 0 0 0 0999 V2000 -3.8387 -1.1860 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.5393 0.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 0.1120 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -1.4591 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.2180 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 -1.7087 -1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 -1.6817 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 0.2334 -0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2788 1.3938 -1.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6398 1.5216 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 0.3790 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 1.6339 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 2.7335 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 -0.4841 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -0.2703 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 0.6169 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -0.0918 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 0.0128 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 -0.7396 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 0.8497 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 -2.0018 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.7497 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 -0.9347 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -0.6914 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 1.1498 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 0.6314 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 2.3839 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5909 -0.4964 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 1.2721 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 2.5718 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 1.6608 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 2.6971 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 3.5315 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4891 3.0285 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.1611 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 0.3434 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 1.7050 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 1.0367 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 -0.0963 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 1.5603 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4626 -0.5013 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -2.7770 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 1.2858 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 14 2 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 23 3 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > 9926791 > 0.8 > 1 52 59 35 81 54 60 74 69 44 66 4 53 5 14 64 13 75 73 50 57 48 31 15 61 56 77 36 49 9 2 65 22 70 28 37 71 43 3 76 80 68 42 24 67 33 11 21 17 27 72 16 29 30 40 63 41 55 6 10 45 38 20 7 25 23 47 18 79 34 58 39 51 8 46 62 78 12 32 19 26 > 23 1 -0.57 11 0.3 12 0.3 14 0.41 15 0.57 16 0.37 18 0.26 19 0.11 2 -0.66 20 -0.15 21 0.47 22 -0.3 23 0.36 3 -0.84 4 -0.62 40 0.15 41 0.27 42 0.15 43 0.15 5 0.03 6 -0.57 7 -0.56 8 0.37 > 5.2 > 9 1 1 acceptor 1 5 cation 1 5 donor 1 7 acceptor 3 3 4 14 cation 3 4 6 21 cation 5 5 17 19 20 22 rings 6 2 8 9 10 11 12 rings 6 4 6 14 17 19 21 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0097788700000001 > 66.3592 > 45.9 > 10165383 225 17987797544722078648 11135609 12 18195245753335039779 12107183 9 16625768465484983907 12236239 1 15554443011422892752 12516196 113 18410293627367566361 12596602 18 16774080682986548891 12623949 98 17702961239714528870 12730499 353 18131067139372596166 12892183 10 17632301133766704665 13402501 40 18341896303106893959 13544653 18 18271814505651421793 13685833 64 18412267255372170731 13782708 43 18339364041891915422 14251752 14 15864339239200338199 14294032 229 16372680736194729813 14341114 176 17489873743378836835 14386348 63 18410293601360411675 15183329 4 13117992293417379527 15188451 53 16878211001299700440 15375462 189 16558741283351821170 15537594 2 16558743516613625724 15961568 22 17822296833710840012 17349148 13 15719676463878721040 1813 80 18259990361775030021 18222031 100 18260835903380444557 18335252 114 12540684960395597647 18785283 64 18198052780350067392 19141452 34 18343020030023801791 192875 21 15213022626685790876 20645477 70 17917712349573474182 21033648 29 17988625382013617065 21033650 10 17024885744680654132 21623969 137 18060137639331710118 22079108 93 17561074843560063322 22224240 67 18130779114143524002 23402539 116 17458338637107340218 23557571 272 18261955159047084084 23559900 14 17970909956246064134 2838139 119 11674872295662260175 29717793 49 15719390603603530450 314173 85 18259992561225390697 34797466 226 18333739034687187492 4325135 7 18187085091922694468 4340502 62 17703790348907066934 5104073 3 17987233335509380842 5385378 56 12319194896951822301 621550 34 18343295951607460764 > 437.57 13.46 1.96 1.5 11.37 0.42 0.03 -6.85 -2.43 0.29 0.83 -0.7 0.15 2.2 > 933.286 > 237.5 > 2 5 10 $$$$