54649887 -OEChem-03192402073D 68 71 0 1 0 0 0 0 0999 V2000 0.4223 -5.1733 -2.3072 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 0.9421 -0.9401 S 0 0 2 0 0 0 0 0 0 0 0 0 4.9404 1.7352 -2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -2.8641 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 3.4221 -0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 0.9337 -0.4057 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.8442 1.3692 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 0.1831 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.2940 -0.3808 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9053 0.2081 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 2.0936 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 1.5895 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 1.8655 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -1.2102 0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 1.0197 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 1.9322 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -0.3632 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 0.5479 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 1.9294 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -0.2704 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.4595 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 2.2910 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 1.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -2.0270 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 2.1895 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 3.4162 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 1.6188 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.5389 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.8951 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -2.6970 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -2.4814 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -4.0854 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -3.8697 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5593 -4.6717 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -0.7940 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 2.4345 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 2.9288 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.8856 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -1.9378 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -0.6807 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 0.9073 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 1.5444 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8127 2.5098 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2544 2.4651 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 -0.8892 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -0.9662 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 0.0101 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 0.6542 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0281 0.1903 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2077 -1.2774 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 3.3678 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 0.3657 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -2.6629 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -1.4304 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4848 4.0322 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 3.7558 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9265 3.6718 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 2.1494 2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 0.5670 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 1.9614 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 2.1148 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8461 0.4758 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4053 1.7225 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 -2.2448 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -1.8726 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 -3.3953 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -4.3262 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -5.7518 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 4 24 1 0 0 0 0 4 66 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 52 1 0 0 0 0 8 21 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 24 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 54649887 > 1 > 1 15 18 13 16 4 8 14 6 17 19 11 9 2 12 7 5 3 20 10 > 31 1 -0.11 10 -0.14 11 0.41 12 -0.14 13 0.3 19 0.19 2 0.37 21 0.31 22 -0.15 23 0.4 24 0.28 25 0.54 3 -0.5 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.68 5 -0.57 51 0.15 52 0.37 6 -0.6 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 7 -0.73 8 -0.62 9 0.41 > 9.8 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 19 26 27 28 hydrophobe 5 6 9 10 11 12 rings 6 13 15 16 17 18 20 rings 6 29 30 31 32 33 34 rings 6 8 10 12 21 22 23 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0341E41F00000001 > 97.0655 > 55.902 > 10074138 170 18192977438701390138 10169797 241 18191608362437607483 102385 1 17619346954120179649 10319688 67 18269537477363767176 10906281 52 18269845361772380172 11135926 11 18409445874460415373 11136131 41 18188482480501610291 11421498 54 17774726342827690121 11488393 25 18124886663927216043 11578080 2 17558822025955057232 11719270 70 18336823113769893481 11991303 11 18042128820084855903 12440605 4 17543362999716887825 12788726 201 18194101139685943954 13140716 1 18192992617395804136 13383668 362 18336251389436164530 13692114 37 18270955877021907327 14068700 686 18335700478023053981 14790565 3 18411138026311636165 15131766 46 15359970320293041980 15183329 4 9727634994983564801 15274700 242 18340186562383128446 15927050 60 18410854395499206930 16112460 7 18342457028050283473 20028762 73 18270112410133694279 21197605 99 18410862066484942595 21344244 181 18059309711402565926 23559900 14 17763178043294194841 249057 3 18410294680257149942 25019877 29 18341898510508705405 4258327 124 17970361510339932892 4340502 62 18411140238299278652 5104073 3 18265620883717688425 6669772 16 18272093768546227166 6691757 9 18341900739918595136 > 676.94 15.15 6.05 1.51 11.14 9.1 -0.26 -14.64 1.13 -1.53 -1.29 -0.29 1.06 -0.08 > 1412.614 > 391 > 2 5 10 $$$$