10289077 -OEChem-04262422263D 57 59 0 0 0 0 0 0 0999 V2000 0.6532 -0.8616 0.7609 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 -3.8531 -0.6280 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3905 5.5505 -0.8560 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 6.0231 -0.1094 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 5.5874 1.2863 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 0.7184 0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5025 2.3220 -1.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 1.8373 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -1.3102 -0.5332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -3.7519 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -4.4130 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 -2.5228 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -2.4803 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -5.6416 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -3.5703 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -0.3641 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 1.0381 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4551 -6.2781 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2811 -2.4792 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 1.5439 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 1.8872 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 3.7477 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 2.8986 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 3.2420 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -1.2698 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 -2.3420 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -1.5442 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.3348 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -0.4721 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 5.1963 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -1.1381 2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 1.2232 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 1.8114 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -3.4720 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -4.4698 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -4.7036 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -3.6893 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 -6.3804 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -5.3580 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 -4.5084 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -3.3964 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -6.6012 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -7.1553 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -5.5740 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 0.9025 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 1.5539 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -3.0734 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.2742 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 3.8955 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -1.6314 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.2477 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -0.1955 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 -1.1636 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 -1.9503 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 0.4256 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 2.0120 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3686 2.7135 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 57 1 0 0 0 0 8 33 2 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 25 31 1 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 10289077 > 1 > 6 62 56 66 24 59 50 26 53 1 86 58 27 57 75 23 31 16 60 49 63 42 15 7 3 14 30 65 70 20 8 46 5 85 52 19 25 40 38 37 18 41 10 11 28 55 9 74 4 78 43 81 45 21 67 36 68 2 48 44 12 13 61 35 17 69 76 33 64 88 83 77 82 29 84 54 22 87 71 34 73 47 32 72 39 51 79 80 > 38 1 -0.08 10 0.18 12 0.05 13 -0.14 15 0.41 16 0.33 17 0.05 19 0.1 2 -0.33 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.34 30 1.16 31 0.14 32 0.34 33 0.66 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 57 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 11 > 9 1 18 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 33 anion 5 1 9 12 13 16 rings 6 17 20 21 22 23 24 rings 6 19 25 26 27 28 29 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009CFFB500000006 > 64.7769 > 45.734 > 102385 1 18339357586435360719 10675989 125 18411981343415175329 10937287 8 18338793541606903471 11059845 2 17836615863870480112 11386260 185 18267574711821759445 11720765 8 18339361847352764658 11828422 8 18336556013990623292 12107183 9 17905311173184103720 12440605 4 16753538184790870074 12788726 201 17977964388633555358 13590594 115 18122914118454876282 14068700 675 17771616863356134091 14068700 686 18121224431434880347 14114206 34 16916245380532103785 14251764 75 18340492257339836577 14347329 18 17620758718676399512 14790565 3 18050568749176323130 14844126 61 9146178083281193854 15082195 135 18268409353117337551 15198563 99 17764321539740643958 15326921 28 17765420333760715272 15400415 2 18194964278021030781 15876981 60 16028442822640484110 15980000 95 18123189005373403726 16988056 13 18266172842564241108 16990350 14 18266739267452224752 18393751 57 17688319305355451411 19246450 95 18195788886572738624 19304152 47 17901679489859687979 20238998 120 18266740169801889530 21133410 127 18116150150781165765 21315764 21 18341894069934306259 23559900 14 18338231566669451179 23576562 1 18342738494696529839 23929065 36 17618204119774597874 25019877 29 16188091816136111342 283562 15 17549544458093495951 3103668 31 17545603349104829686 376196 1 18263643042602945314 4760202 170 17904750091562555333 53794403 172 18411134736762086125 58902169 19 17986937567620208431 6086070 43 18191022310119072227 6700243 42 15672715609629506596 7399639 24 17831598826024251746 > 642.41 14.53 10.42 1.32 27.37 9.98 -0.32 1.14 1.74 -24.74 -0.28 1.35 -0.06 1.26 > 1337.531 > 370.9 > 2 5 10 $$$$