44460146 -OEChem-03292402423D 32 34 0 0 0 0 0 0 0999 V2000 -3.9602 -1.5047 -1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 0.2071 -2.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.1962 1.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 0.9082 0.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 1.1036 -0.8874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -0.5239 1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -0.7337 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 0.3395 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 0.0985 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -2.0457 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -0.9506 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -1.2231 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 -0.2487 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 0.9096 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 1.6696 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -2.2902 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -0.6001 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 2.7074 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 2.3733 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.2721 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4284 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -2.8857 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -1.8885 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 1.6754 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 1.9419 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 -3.3169 -0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -0.4299 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -1.6510 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 3.7418 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4029 3.1423 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 -2.4689 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -0.0588 -3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 17 1 0 0 0 0 2 32 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 44460146 > 0.6 > 1 14 23 24 19 5 18 25 26 9 7 4 12 3 17 22 2 6 10 15 13 21 11 16 20 8 > 27 1 -0.53 10 -0.15 11 -0.3 12 0.08 13 0.05 14 0.04 15 -0.15 16 -0.15 17 0.46 18 -0.15 19 0.16 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 29 0.15 3 0.05 30 0.15 31 0.45 32 0.4 4 -0.57 5 -0.62 6 0.4 7 -0.14 9 0.31 > 3 > 8 1 1 donor 1 2 acceptor 1 2 donor 1 5 acceptor 3 3 4 14 cation 5 3 4 11 13 14 rings 6 5 8 9 15 18 19 rings 6 7 8 9 10 12 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6687200000001 > 44.6908 > 40.626 > 10498660 4 18335690629156135101 10730089 88 18201164264811233814 10764073 3 16903900961360108787 11137873 295 16917075421183788806 11640471 11 17313380106654624688 12173636 292 18263911168905539965 12186901 62 18411983529336425831 12824470 246 12966257506645714093 14123260 362 17458072568552814902 14251764 38 17898023562622930276 14420673 8 9798320411732845604 14790565 3 18268140973496581033 15342168 16 16805612408416910309 15475509 35 13251934890334537877 15475509 8 18202001041306522765 15534591 1 17967822591444564299 16752209 62 18335125493322563155 16945 1 18261937640112692067 17134986 127 17832131728496427497 18186145 218 18130504154389303074 18915476 22 16557036056602176504 20361792 2 14764340548593929474 20645477 70 17060618910816602662 20693207 138 17846223275897708252 20871999 31 18412536622403199853 21095088 737 17534081914845291188 21475661 188 13697804262493903015 21524375 3 17899692358499348577 21713013 43 17918278662053446902 21864079 5 16733268945830160724 22620623 9 18130780162310450269 22802520 49 18130781244056795883 22907989 373 18263103126379582926 235170 7 17988657302294827124 23557571 272 18271796977758219712 23559900 14 18200298945598449562 27216 239 13190632697015745710 2748010 2 17614816923616822211 312425 83 18119275925125936588 4028521 119 18335414647363292804 474 4 17095523946479533114 5161694 15 18060419075859125004 5262128 65 18341904038411351468 81228 2 18410004477141906057 84936 31 16698060620445150457 9709674 26 18342733070057063584 9981440 41 17896874551295900000 > 364.33 7.56 2.45 1.59 6.82 0.62 -0.36 0.03 -4.64 -2.91 -0.02 1.4 -0.1 0.11 > 802.854 > 198.2 > 2 5 10 $$$$