60187276 -OEChem-04232420473D 62 65 0 1 0 0 0 0 0999 V2000 -0.6860 5.3502 -2.1546 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -1.1798 -0.7659 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.5800 -1.9247 -2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 2.5212 1.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -3.0306 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -1.0606 -0.3718 N 0 0 2 0 0 0 0 0 0 0 0 0 4.3478 -0.9154 -0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 0.0673 -0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 0.2341 -0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7661 -1.3210 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.1503 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 -0.2244 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -2.1370 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -1.3412 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -2.1244 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -1.5150 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 1.0486 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -2.2840 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 0.6070 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -2.1126 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -1.2734 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -1.8146 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 1.7743 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -3.7372 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -1.9589 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 -2.0373 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 2.0386 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 2.8563 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 2.6056 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 4.2410 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 3.9904 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 4.8080 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 0.7742 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -1.7747 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 0.2974 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2893 0.5168 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -1.9579 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2821 -3.2150 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -2.4164 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 -3.0059 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2927 -1.8056 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9113 -1.0746 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 1.8271 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 0.4615 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.0635 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -3.1764 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 2.4696 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 1.1144 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -4.4176 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -3.9723 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 -4.0134 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -2.5670 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -0.9322 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -2.2098 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4031 -2.6879 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 -1.0000 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8356 -2.2327 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 2.4204 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 1.9840 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 2.9967 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 4.4317 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 5.8850 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 4 23 1 0 0 0 0 4 60 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 23 47 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 52 1 0 0 0 0 25 53 1 0 0 0 0 25 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 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60187276 > 1 > 1 6 8 9 3 10 2 4 7 5 > 31 1 -0.11 10 0.22 11 -0.14 15 0.41 16 -0.14 18 0.19 19 0.31 2 0.37 20 -0.15 21 0.4 22 0.54 23 0.28 28 -0.15 29 -0.15 3 -0.5 30 0.11 31 -0.15 32 -0.15 4 -0.68 45 0.37 46 0.15 5 -0.57 58 0.15 59 0.15 6 -0.6 60 0.4 61 0.15 62 0.15 7 -0.65 8 -0.62 9 0.41 > 9.4 > 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 4 10 12 13 14 rings 4 18 24 25 26 hydrophobe 5 6 9 11 15 16 rings 6 27 28 29 30 31 32 rings 6 8 11 16 19 20 21 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0396628C00000001 > 107.0103 > 55.902 > 102385 1 17545884188685849870 10290309 65 17832991542241438638 10411042 1 18409728495106781934 10675989 125 17112405620706706693 11445158 3 18266457800691195847 11582403 64 16234215796534811932 12166972 35 17749391494642850110 12342043 65 17532947210509004659 12741549 16 17821721749825168540 12788726 201 18262225617875974546 13140716 1 18340775827389610272 13590594 115 18411416236991700661 14068700 675 18059280059264618071 14849402 71 18122352538247297323 14955137 171 18339080505430492770 15042514 8 18339084778727968206 15927050 60 17405992233572316566 17686467 74 18411414030475698384 17980427 23 17775570823423786141 20101258 96 18410581682212887003 20600515 1 18057340408646916405 21033648 29 17417518142750909075 21033650 10 15864335931848673919 21049683 271 18263369260208171372 21796203 349 18048349848222055346 23559900 14 18116992393914870019 23845131 108 17477775585021428632 24771293 8 17916296311983270106 25019877 29 16988843917116413550 283562 15 18264203626393499986 3380486 145 18268441143842919585 350125 39 18197228151029417921 4409770 3 18045493119444558365 469060 322 18339939121238396434 5104073 3 18269556035981275962 6673363 416 18410023139893126076 9962374 69 18197214957291337415 > 635.79 13.34 6.63 1.47 16.41 10.67 -0.02 -17.64 4.14 -1.69 -1.25 -1.11 0.92 0.03 > 1331.214 > 367.8 > 2 5 10 $$$$