59790479 -OEChem-04252402103D 42 45 0 0 0 0 0 0 0999 V2000 -2.4644 -1.6837 -0.4601 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 1.3706 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 0.7249 0.1898 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2215 0.0417 0.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 2.0845 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.1906 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.2983 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 2.3744 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 0.0831 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -1.0411 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 1.0391 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.8382 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -1.6802 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 -0.6098 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 0.4059 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 -0.9333 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -1.3429 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 0.3395 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8296 -0.1772 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -1.1266 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 0.5559 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 1.0205 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -0.7147 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 2.8117 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 2.1433 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 2.4077 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 3.3431 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 2.0833 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -1.8677 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -2.7252 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2806 0.9674 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4201 -1.4067 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 -2.0858 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.9160 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -1.7221 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 1.3043 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 1.0718 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 2.0260 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7066 0.7644 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0995 -0.4289 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 -1.7879 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7422 -0.5351 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 3 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M CHG 1 3 1 M END > 59790479 > 0.6 > 2 1 > 32 1 -0.08 10 0.04 11 -0.15 12 -0.18 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 -0.15 21 -0.15 22 0.37 23 0.37 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 0.51 6 0.33 7 0.33 8 0.28 9 0.12 > 2.6 > 6 1 2 acceptor 1 4 cation 5 1 3 6 7 10 rings 6 14 17 18 19 20 21 rings 6 2 3 5 6 8 9 rings 6 7 10 11 13 15 16 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0390548F00000002 > 78.5413 > 30.583 > 10 15 17703498970600669122 10299344 5 18408041814215460978 10411042 1 18126000710505004703 10595046 47 18335984190624127144 10906281 52 18339943557723536019 10968037 39 18409730673103249519 11315181 36 18272654563053462017 11524674 6 16128654158672880487 11963148 33 18343013419637474615 12107183 9 17543062390860599498 12166972 35 17821730550598643380 12236239 1 18260829293710762014 12516196 113 17775286075191333641 12730499 353 16343706521954234622 12788726 201 18340205194156538977 12838862 33 18270102557915975765 13288520 33 18343020008775318263 13533116 47 18041273284565017690 13862211 1 18413387657599451135 13914758 101 16660636319890170132 14251764 18 18407759256943778591 15927050 60 17551790747927779516 16087824 20 18339924793866845545 17492 89 18121214286316016922 18006028 8 18273493485951262917 18681886 176 18343017843589646144 19377110 9 18334572404656265122 200 152 18113898255902426183 20511986 3 18187915183961241062 21033648 29 15554155970617232755 21065198 48 18262236617149575498 21267235 1 18341336682179907755 22224240 67 16630520747913279782 2297311 6 17918000468231322480 23035841 295 18411981360072207106 23402539 116 18412259541135945623 23522609 53 18194992740341968616 23536379 177 17167859751614354279 23557571 272 17917436393355302144 23559900 14 18341888640700290649 26918003 58 17603591828297362106 3004659 81 18333452045093638518 335352 9 18413384346780754045 3411729 13 17844515820208074488 34797466 226 17560808758174153108 350125 39 18411699889654493608 3545911 37 18409167697353722142 397830 11 15912184589892417714 4073 2 17604155921245347722 4325135 7 18408604760142648164 4463277 17 18412825793760909753 5104073 3 18200036269714588747 5283156 175 18334574620579957306 5486654 2 18411140251220921902 59755656 215 18201164269650098462 59755656 520 17240480333907741899 67856867 119 18335142054548132476 > 461.35 18.15 1.83 0.87 10.79 0.54 -0.02 -2.21 0.52 -1.34 0.09 0.79 -0.03 -1.48 > 1003.042 > 255.7 > 2 5 10 $$$$