60191509 -OEChem-05062407503D 57 60 0 1 0 0 0 0 0999 V2000 -5.5118 1.8009 -0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 3.4214 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 0.7702 1.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 0.1550 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 1.5400 0.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 0.3151 0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -0.3218 -0.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 0.5467 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -0.2833 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6976 0.9066 0.8076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5599 0.8549 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -0.1570 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -1.6326 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 0.6221 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 2.7075 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 0.2895 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 -2.5161 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.9701 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 3.0860 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -3.7372 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -3.1911 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 4.3715 -1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -4.0747 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.5208 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 -0.0794 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -1.1584 -1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 -0.2756 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -1.3547 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 -0.9133 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 0.7991 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -0.4134 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 1.4470 1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3956 1.9118 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 0.2736 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4691 -1.2411 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 0.2299 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 -0.1426 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3258 0.3094 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -2.2615 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 -1.2719 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 3.2065 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 2.2987 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1851 1.5854 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -0.6739 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0098 -4.4238 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -3.4348 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7903 4.2740 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 4.6459 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 5.1995 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -5.0203 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.4125 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.5072 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -1.8512 -2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4576 -1.0690 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4217 1.0743 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 0.1200 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 1.7303 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 60191509 > 1 > 1 29 49 12 37 18 32 31 44 17 45 6 21 35 41 13 5 19 23 47 4 28 7 46 10 11 34 30 24 26 14 15 20 27 33 22 43 39 3 38 9 48 2 40 16 42 8 25 36 > 40 1 -0.68 10 0.22 11 0.22 12 0.22 13 -0.11 14 0.28 15 0.57 16 0.69 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 39 0.15 4 -0.36 40 0.15 43 0.4 44 0.37 45 0.15 46 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.51 7 -0.55 8 0.22 9 0.11 > 9.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 4 6 8 11 12 rings 6 13 17 18 20 21 23 rings 6 24 25 26 27 28 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0396731500000001 > 115.112 > 55.962 > 10319688 140 17040921439073414039 105312 117 18264205820968483149 11049842 53 17471273072905958824 11477941 20 18187093870883723764 11488393 25 17179696260274993283 12236239 1 16588031186452430032 12616971 3 16660365879000836834 12788726 201 17968094158090511369 13257819 37 18190454975193133957 13690498 29 18338527416442713542 13757389 114 18336552616956828357 14114206 34 17240758510575928289 14251751 18 18271531987145656394 14910302 57 18339928108694459270 15131766 46 14781557839617269406 15463212 79 18187645734946096851 15484559 13 14066514336996113414 15876981 60 18113907090761152093 16114785 44 17700994145141574801 17686467 74 18263081188631263816 1813 80 18194687196694838143 19958102 18 18196373615255304062 20101258 96 18189347912653895521 21033650 10 17898031044465845944 22393880 68 18339649924011324374 23559900 14 18131345327997712568 32027 91 17842004287054034838 397830 11 18059006302781916938 4015057 19 17203035344563446937 4073 2 18131635586773516786 4280585 95 18335129947029686177 4394409 98 17039245216374673270 44062 13 18412269415123535510 44249763 50 18411125927800479796 5080951 261 18267279037124271174 5104073 3 17632303359172090434 5219985 13 17682392547003329725 531348 171 18117847607766043354 6700243 42 17983334553319162348 > 578.97 15.26 4.5 1.75 27.65 0.86 0.03 -6.02 0.4 -9.23 -2.55 1.89 0.21 2.17 > 1247.461 > 318.9 > 2 5 10 $$$$