3081361 -OEChem-05092408493D 54 57 0 0 0 0 0 0 0999 V2000 -9.0315 1.2192 0.4490 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 2.2244 -1.8406 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 -0.6845 1.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 1.6713 0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 1.1999 -0.8693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 -3.1978 -0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 0.2364 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 -2.1017 -0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -0.4618 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 1.0415 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -1.0232 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4757 1.7717 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6683 -0.2249 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -1.1981 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 1.9407 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -0.7084 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 0.4714 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 -1.9331 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -2.0105 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.8122 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 0.4233 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2896 -0.9300 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.1790 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 2.1247 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 0.4646 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 1.4697 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1691 -0.3137 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4835 1.6943 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5301 -0.0892 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 0.9149 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6469 -0.5934 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 1.4774 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 1.2141 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -1.0016 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 -2.0734 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3008 2.8280 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 1.7297 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1206 -0.3659 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3688 -0.6337 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -2.2687 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -1.0753 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 1.5470 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 1.8920 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 2.9943 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -2.8507 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 1.3586 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 0.9924 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 -4.1384 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 1.4191 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 2.2576 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 3.0899 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 -1.0929 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9802 2.4806 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0635 -0.7033 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 22 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END > 3081361 > 1 > 2 93 107 57 133 56 17 97 90 53 103 145 110 22 68 142 8 47 96 52 141 78 125 95 75 99 69 48 104 91 55 15 124 82 111 20 150 21 64 58 101 45 113 122 121 105 102 43 83 128 138 132 34 42 143 37 12 118 13 117 73 14 147 85 108 135 148 134 137 149 67 30 54 106 10 7 131 129 100 77 76 41 6 109 126 24 114 40 112 27 87 130 51 71 60 79 139 32 29 28 16 44 9 31 65 92 152 33 19 18 115 50 72 5 11 140 26 4 81 84 49 74 36 80 116 88 86 120 23 3 119 63 1 38 127 39 46 89 66 35 151 144 59 98 61 146 25 70 94 62 123 136 > 33 1 -0.11 12 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.19 21 -0.15 22 0.41 23 0.47 24 0.28 25 0.1 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.11 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.6 8 -0.62 > 7.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 6 8 23 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 13 rings 6 6 8 19 20 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002F049100000002 > 104.7438 > 55.998 > 10 15 18040154007217851955 10066227 112 18411417315102442388 10165383 225 18411983555575799389 10369192 42 18335138670403761703 106641 1 17312828178204469889 10816530 90 18340760529624087592 10906281 52 17988656172238503066 11607047 141 16083042976205188641 11796584 16 13829834829832085509 11828422 8 15263932377057143049 12788726 201 17916865708107525418 13540713 4 17700964702950368994 13627175 23 18130799945157137145 13690498 29 18128249197685881142 13914758 101 13830140472384431715 14790565 3 18340487742485046808 14849402 71 18342177756993773585 14933364 13 18260830388489533548 15064986 266 18115315595975912586 15183329 4 17989488511230618144 15188451 53 10663822975357468494 15444296 7 18040722493205069372 15461852 350 17988638623888212503 1577012 14 18334851749756827934 15840311 113 18040439880172469884 15849732 13 18186805776781634445 16126227 98 18409449197968185941 16994733 274 17167860846847527828 18608769 82 18409450310860984035 19611394 137 17677348228863683057 20505436 4 18187359939575788586 21033648 29 18339067293747100393 21279426 13 18130221670601972376 21424621 283 17821728338827265322 21756936 100 17894629292216466755 21781055 127 17703230594789584034 22224240 67 13479138994751467488 23559900 14 17917141823302803608 23576562 1 18267298910344177749 249057 3 18343022211914387988 3178227 256 18411422787339080091 335352 9 18273494585309714999 350125 39 18410853261743300801 4073 2 17822015332468193394 4408954 64 16230581258065559619 474113 269 12607136062806768836 5265222 85 18410012182265859126 5758199 1 17095526184062516659 58260988 393 15864344706076605884 6081469 158 13758359951429979368 6086070 43 17489585722471333267 6328613 192 18412546522060406032 9689198 14 18113622274405151938 > 584.39 25.15 2.76 1.16 5.4 1.37 -0.18 -16.94 5.18 -0.05 0.26 -0.13 -0.65 0.31 > 1245.613 > 332.4 > 2 5 10 $$$$