22630682 -OEChem-04252405513D 58 59 0 0 0 0 0 0 0999 V2000 -2.8583 -1.2674 -0.1625 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 -2.7215 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 -1.4676 1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 -0.3022 -0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 0.9446 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 0.5390 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -0.0042 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 2.4008 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 1.5737 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 0.4740 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.8172 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.3735 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -1.7861 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 3.1103 -1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.4251 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.5821 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -2.3425 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -3.1554 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 4.5745 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 3.0360 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9136 2.4907 1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.5287 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 1.1283 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -0.7667 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -3.6988 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -4.1045 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 2.9468 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 2.5474 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 2.5936 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 1.6178 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 1.4335 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -0.1613 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 2.6254 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 0.5456 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 1.2769 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -2.1056 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -3.6261 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 5.1180 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 4.6468 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 5.0808 -2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 3.5909 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 2.0111 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 3.5133 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 2.3910 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 2.3992 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 3.5004 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 1.4961 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 0.6996 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 2.4680 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 0.4636 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 2.1146 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 1.2359 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.5056 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -1.1634 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -0.6375 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -4.4389 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -5.1637 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -3.1020 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 58 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 17 25 1 0 0 0 0 17 36 1 0 0 0 0 18 26 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 22630682 > 0.8 > 1 2 4 6 5 3 > 20 1 1.49 10 0.14 11 -0.01 17 -0.15 18 -0.15 2 -0.68 25 -0.15 26 -0.15 3 -0.65 36 0.15 37 0.15 4 -0.65 5 -0.14 56 0.15 57 0.15 58 0.5 6 -0.14 7 -0.14 8 0.14 9 0.14 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 14 19 20 hydrophobe 3 15 21 22 hydrophobe 3 16 23 24 hydrophobe 4 1 2 3 4 anion 6 12 13 17 18 25 26 rings 6 5 6 7 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0159511A00000001 > 109.0542 > 45.752 > 10165383 225 18198914621704432536 10967382 1 18051699845255479567 1100329 8 17978505669948459914 11578080 2 16978385130131307337 12156800 1 13568166704539288757 12403259 327 17024053521942975785 12553582 1 18190471466881022229 12788726 201 17911810376643738812 13140716 1 18267869376121348354 133893 2 17460892918662526165 13965767 371 18266457603465532552 14142880 1 18341600508534807365 14178342 30 18413393120248978731 14223421 5 18195519286463097670 14787075 74 17559379456453717352 14790565 3 18337973267220504564 14943834 7 17542782457756055028 14955137 171 18047228282158571300 16945 1 18341336711511566391 20510252 161 18058727034695865762 20600515 1 18198338666516016924 20691752 17 18263085413924203202 20739085 24 18336843991236582866 20775438 99 17329376772768387359 2334 1 18411986831892372702 23419403 2 16690979452414352655 2748010 2 16753535981334502598 283562 15 18200302350890758531 3380486 145 18262233301150584005 352729 6 18052261992108207750 394222 165 17609490888780360801 59554788 191 18190446332959220589 59554788 62 18263922150831252925 81228 2 17247817147219067308 90316 7 18116133529157087032 > 521.31 6.21 5.43 1.68 0.79 0.09 0.52 0.94 3.53 1.11 -2.86 -0.48 1.33 0.02 > 1082.278 > 301.3 > 2 5 10 $$$$