53118892 -OEChem-03292404463D 53 56 0 1 0 0 0 0 0999 V2000 3.9649 0.3577 1.2563 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 0.5469 -1.5007 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -0.3746 1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 1.1963 2.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -2.6717 -2.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 2.6326 1.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 3.7356 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -0.7278 0.7005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -2.4433 0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3839 -2.3687 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -1.1010 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -2.9581 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -3.3957 -0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4806 -0.0925 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -1.9210 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -4.6711 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -2.8030 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 1.3466 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -1.8644 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 2.6512 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.3655 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 2.9986 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 1.9465 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 0.3769 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9498 0.2781 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 1.7511 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.3811 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 1.6714 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 3.8879 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -2.0734 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -1.3625 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.6174 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -3.8058 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 -3.3260 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -3.6578 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 0.2555 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 0.7676 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -2.3694 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 -1.6178 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -4.4630 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 -5.2742 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3827 -5.2975 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -2.5944 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -2.2833 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -2.1774 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 3.3260 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 3.9707 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.9327 -3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -0.1052 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 -0.3029 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 2.1714 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 4.4169 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 4.4932 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 5 17 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 53118892 > 1.4 > 3 38 68 98 88 28 92 29 36 82 44 32 48 87 107 54 85 47 56 39 73 86 30 91 21 1 55 49 46 42 17 9 83 81 89 11 33 70 102 37 2 103 76 18 12 96 77 59 24 35 84 27 31 67 71 74 60 78 58 72 90 95 10 62 53 65 57 22 45 63 13 50 66 26 51 6 64 5 104 34 15 61 7 99 40 94 16 4 69 41 43 20 106 93 97 101 52 23 105 75 79 80 19 100 25 8 14 > 32 1 1.5 13 0.06 14 0.36 15 0.36 17 0.57 18 -0.02 19 0.44 2 -0.08 20 -0.15 21 -0.14 22 -0.15 23 -0.11 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.65 4 -0.65 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.36 8 -0.85 9 -0.73 > 8.8 > 11 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 18 20 22 23 rings 5 6 7 26 27 29 rings 6 21 24 25 26 27 28 rings 6 8 10 11 12 14 15 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032A87AC00000003 > 55.5181 > 55.996 > 10615611 76 18041289836730692220 10670039 82 18339368568860648876 11059048 146 18270409290857421745 11273773 38 17978519632697391060 12596602 18 17096081523497783571 12788726 201 18121217842485134118 12978246 48 18408882949337781425 13398642 44 18195260927174727081 14251757 17 16917358047385899172 14251757 5 18195817490178930574 14289585 56 17677339299389466924 14347329 18 18339654403440219672 14790565 3 18335143094330813174 14840074 17 18041573532527410813 14950920 106 16588295099138919672 15001296 14 18045220702458857773 15021287 119 17749096782745504016 15575132 122 18261959643377712533 16067690 210 18052553354226196140 16991981 162 17903936787189580646 20739085 24 18047461232747635994 21033650 10 18119262898595803878 21792964 463 18187640311209199335 21860390 5 17123099509416173607 245318 6 18334860467870409301 338550 245 18336542738373304578 38570 142 17750251334421253038 460360 51 18413114944229813754 469060 322 16372131224766371391 46939830 39 17542523634442619494 5252454 2 18200605708910121385 550186 7 18127144180115305510 5895379 119 18339076124980653564 6371009 1 18265593477140143755 6608658 132 18053658358985339623 9981440 41 18339067204202107931 > 565.2 11.78 5.67 1.99 6.26 1.45 0.15 -10.52 1.62 -3.89 0.08 1.46 -0.85 -3.46 > 1182.267 > 322.9 > 2 5 10 $$$$