157010015 -OEChem-03242320003D 73 76 0 1 0 0 0 0 0999 V2000 -7.3714 0.2812 1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.6444 -0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3683 0.7301 -0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4795 -0.3304 -0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3860 -0.4921 0.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2521 1.7144 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 0.9706 0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1379 0.7494 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6519 1.0742 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -0.4804 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 -1.6690 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4689 -1.3470 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4429 1.1455 0.3675 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0156 -1.3845 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.0940 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 1.9391 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.5599 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 1.8253 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 0.2025 1.4726 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5324 -1.2450 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -1.0928 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.8734 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -2.7256 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2823 1.0680 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.7247 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.3233 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 0.9171 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7225 1.2471 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 2.1221 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 0.9296 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 -0.2291 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 1.2916 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 2.7045 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 1.8419 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 1.0346 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 1.6810 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -1.5355 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 -2.6941 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.4330 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 2.1700 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -1.1339 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 -2.4438 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -0.4272 -2.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -2.1009 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 -1.1208 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 2.9660 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 1.7705 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -2.4636 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 2.7053 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 0.5409 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 -1.6563 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 -1.8606 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -1.2400 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2837 -2.0830 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -0.4747 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 0.0715 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.5981 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 -3.2404 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -3.3743 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -2.6776 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 0.0501 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 1.6877 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2939 1.4457 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -0.0188 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 -1.6814 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6471 -0.3091 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4399 -1.1597 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0972 1.8144 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8677 1.8437 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3309 0.3417 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 2.7197 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 1.8937 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 2.7486 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 2 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > 157010015 > 0.8 > 5 13 10 14 11 8 6 20 4 9 15 12 16 2 19 3 17 18 1 7 > 19 1 -0.68 10 -0.14 11 0.14 16 0.14 17 -0.29 18 -0.29 19 0.28 25 0.14 26 -0.29 27 -0.28 28 0.14 29 0.14 3 0.14 48 0.15 49 0.15 5 0.14 66 0.4 67 0.15 8 -0.14 > 5.8 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 27 28 29 hydrophobe 4 12 22 25 26 hydrophobe 5 2 3 4 6 9 rings 6 2 3 8 10 11 17 rings 6 5 7 13 14 19 20 rings 6 5 7 8 10 16 18 rings > 29 > 7 > 1 > 0 > 0 > 0 > 1 > -1 > 095BC85F00000005 > 90.4205 > 45.774 > 10 15 18409446990682095472 10533779 47 18339364064237210098 106641 1 18411420634937991907 10675989 125 16604049683527060589 10906281 52 18334868251020939086 11315181 36 17346594188946689501 11578080 2 17631446941780333171 12035758 1 18333739021733531802 12236239 1 14907897137576243847 12516196 113 18411421691563360204 12838862 33 18114175316723641597 13073987 5 18040995077652029170 13403585 85 18407758127346280680 13668630 136 14273453669952857424 13685833 64 13767925724219168538 13782708 43 11963398448387862024 14028597 1 17168140100998969360 14341114 176 18335713689146731831 14840074 17 16415477134197529992 14849402 71 18269273629123249552 14856354 85 16056589989182557093 15461852 350 17561075939024468549 15510800 12 12613029428299880584 15706992 2 17203057360381072912 16994733 274 16343703209901492426 17093844 174 17968092015455308941 17980427 23 18271520996197713780 1813 80 16515979076702806150 18603816 31 15213306369600621393 2026 5 12685355337514067152 20567600 247 13334730241809204592 21033648 29 18040993986894015933 21130935 74 18340774740958946955 21150785 3 14117798028884843864 21267235 1 18188788153434296743 21315759 40 14345802651488179915 21344244 246 12396566422087184856 21637258 2 14634869756109922092 21792934 111 18259706692692691757 21859007 373 17531793654669349061 22122407 14 16917074399097598602 22224240 67 18273496771063453623 23559900 14 18334021587658400549 23576562 1 13110378209480275017 24771293 8 18413669132286115452 3004659 81 17676503726270620798 335352 9 18187374212384108861 3383291 50 17385729122703297922 34797466 226 17561368349019582700 350125 39 18260277334415355077 394071 54 18131635591115911328 397830 11 18340209686666242122 4093350 32 17203336581022140468 4169191 19 18202001036078450456 4340502 62 18335422357526116298 4403749 210 18272644688454767311 504579 68 11959735953875913808 5104073 3 18263643961836502178 5364581 5 18265332987637950984 57527293 21 17988353776603123638 5758199 1 17489869336505046758 6608658 132 14189306936593061050 9953998 17 18411698807069047170 > 590.94 20.01 2.19 1.48 18.73 0.11 0.07 -6.54 -11.35 1.01 0.22 -0.44 0.08 1.74 > 1236.359 > 332.7 > 2 5 10 $$$$