6450 -OEChem-04162405263D 63 66 0 0 0 0 0 0 0999 V2000 2.3034 -3.2501 2.9469 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -3.9912 -2.2633 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 2.5829 -1.8502 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 0.9721 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 2.8018 -2.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 3.1866 -2.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -2.2951 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -2.7321 -0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 0.4897 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 1.7617 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.2767 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.3984 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 2.9431 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -1.2463 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -1.5849 -1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.0081 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -0.0039 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 1.8556 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -0.6726 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 -0.7915 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 4.2022 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -0.3500 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -0.3482 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -1.9270 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -2.3724 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.6402 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -1.9758 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 3.1159 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -1.5340 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -1.9866 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 4.2802 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 1.1102 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -0.6587 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 0.9969 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 -0.2715 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 0.7679 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 0.9193 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 1.0061 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 5.0952 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7725 -0.9674 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -1.0717 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 3.1955 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -2.4169 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -1.7734 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -0.7272 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -1.1732 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -2.6622 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -2.5237 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 5.2481 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 1.8215 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 1.2868 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 1.3398 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -1.7018 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9364 -0.5004 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.0208 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 0.9524 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 1.2441 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.8216 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.4997 2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 -0.0364 2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -1.2290 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -2.9285 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -3.5143 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 27 1 0 0 0 0 8 63 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 21 2 0 0 0 0 14 24 1 0 0 0 0 14 29 1 0 0 0 0 15 25 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 28 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 31 1 0 0 0 0 21 39 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 40 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 28 31 2 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 6450 > 0.8 > 4 2 3 1 > 39 1 -0.11 10 -0.14 11 -0.14 12 -0.14 13 -0.01 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.11 20 -0.14 21 -0.15 22 0.14 23 0.14 24 0.11 25 0.11 26 0.08 27 0.08 28 -0.15 29 0.14 3 1.49 30 0.14 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 42 0.15 49 0.15 5 -0.65 6 -0.65 62 0.45 63 0.45 7 -0.53 8 -0.53 9 0.71 > 4.4 > 12 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 22 32 33 hydrophobe 3 23 34 35 hydrophobe 5 3 4 9 10 13 rings 6 10 13 18 21 28 31 rings 6 11 14 16 19 24 26 rings 6 12 15 17 20 25 27 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 0000193200000004 > 121.8235 > 60.974 > 10165383 225 16687422398906819012 10369192 42 16411789531934407480 10764073 3 15552509962512257906 11421498 54 18186520986137910458 11578080 2 18121183645797716173 12160290 23 17907272395882408894 12422481 6 18052830143477793907 12788726 201 18339649923435766210 13004483 165 18337386046063488776 13149001 5 17681838745630480366 133893 2 17829022640341058155 14068700 675 18340207509661480020 14840074 17 18338814350185271965 14910302 57 17775011120650556086 14955137 171 18198646469341760115 15297060 5 17629500596020143721 17909252 39 17262444410281318438 17980427 23 17131259268873895113 1813 80 18408044034871757086 19319366 153 18187362129755681066 20567600 347 16755758704251300822 20600515 1 17345775060788882065 20691752 17 18043231634679404888 21033648 29 16559028307374394715 21330990 113 17774445979546232682 22907989 373 18196641913631163516 23559900 14 17630035203790606367 345986 75 18335974273106914707 3493558 16 16988008330959594072 352729 6 17690259535345227511 4409770 3 18050546479364737693 469060 322 17677063360462310012 57527295 17 17622195732585683828 59444896 2 18048354177375145797 6086070 43 18341032096268994879 9981440 41 16690710007193094146 > 706.67 8.74 5.17 2.77 1.86 3.16 0.47 -5.08 0.07 -1.62 -0.01 0.7 -0.43 -2.78 > 1509.086 > 405.7 > 2 5 10 $$$$