23641006 -OEChem-05082410333D 64 68 0 1 0 0 0 0 0999 V2000 -4.9617 -3.9555 1.2572 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 2.4048 1.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 1.1433 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 2.4994 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -1.5298 -1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 -4.4995 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 0.5201 -1.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 1.7351 0.8948 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 0.3352 -0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 1.8845 -1.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6455 2.4300 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7218 1.6360 -1.3638 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0241 0.3198 -1.8245 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0058 2.1822 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 2.6416 -2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 1.4828 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 1.6327 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -0.3700 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -0.9678 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 1.5261 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 3.9653 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -0.2073 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -1.6090 -2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -1.5136 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 2.4091 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 1.8987 3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 0.0526 2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -2.7958 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -2.7005 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -1.5745 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 0.6316 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 -3.3417 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8277 -2.1028 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 0.1032 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 -1.2640 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -5.0023 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 3.5071 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 2.2127 -2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 0.3047 -2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 2.0520 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 2.8137 -3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 4.5497 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 4.5696 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 3.8373 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -1.1916 -3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.0229 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 2.1131 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 3.4589 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 2.3591 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 1.2406 3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 2.9553 3.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.7607 4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -0.5952 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -0.2830 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -0.1258 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -3.2902 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -3.0650 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -2.2426 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6035 1.6947 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6586 0.7550 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8386 -1.6598 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 -5.9283 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 -5.2632 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -4.3122 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 32 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 23641006 > 0.8 > 1 7 14 11 3 10 13 5 2 12 4 8 9 6 > 39 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.57 20 0.3 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.11 34 -0.15 35 -0.15 36 0.28 4 -0.57 45 0.15 46 0.15 5 -0.57 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.66 8 -0.42 9 -0.24 > 5.6 > 13 1 1 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 28 29 32 rings 6 22 30 31 33 34 35 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0168BBAE00000001 > 144.7509 > 66.675 > 10165383 225 18058177287873325980 10794284 68 16749034100248445080 10985338 1 17031058768273970863 10985338 15 10087350210099200637 11578080 2 18192430766970264060 12156800 1 17389086855041264082 12293681 25 18116693180612211157 12422481 6 18341314674055301122 12977781 61 18045193008677927853 13140716 1 18054224616137262525 14020679 6 17128156554292316768 14178342 30 17911516816030309191 14725015 67 18117560622615700643 15420108 30 17560510828228114166 15664445 248 17896053181138731069 15775530 1 18266440032527640085 17809404 112 18262219111016397031 19315092 285 17989198274927461827 19611394 137 18052245212515592746 1979834 28 18267872855450910267 20028762 73 17764596803820416039 20739085 24 18046068426182433765 20775530 9 18338806589417212879 21033648 29 18060145383838350393 21421861 104 18259990374696471513 22182313 1 18264475222639605333 22223350 30 17903068928680316291 23419403 2 18127117585498544564 23559900 14 18336555949618789247 24893989 43 16016111636621776019 35225 105 17263228242038873344 5104073 3 18058752259951515955 5265222 85 18267858553880065048 6371380 46 17834674895024228689 6823239 73 18335712636584461979 7288768 16 16840761823851654616 > 702.52 9.85 5.59 2.53 14.48 5.67 0.88 5.83 5.6 -2.78 -0.1 -2.46 -1.3 3.18 > 1539.715 > 391.2 > 2 5 10 $$$$