59444407 -OEChem-12282220013D 49 49 0 0 0 0 0 0 0999 V2000 0.1612 1.5666 2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 1.7785 -2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 1.6856 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 2.2902 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 0.5662 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -0.0310 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.1020 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 0.8683 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 1.3034 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 1.3520 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 1.4595 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 -1.5645 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 0.7923 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.8996 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -1.5642 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 1.3831 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.0996 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -2.1648 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -2.6027 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -2.6941 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -3.1224 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 3.1218 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 2.7779 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 0.3648 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 0.2873 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -0.0130 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 0.1902 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 0.9195 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 -2.1711 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -1.6798 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 0.5300 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 0.7207 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -1.8868 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.9647 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 2.2459 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 1.6570 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 0.6075 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -2.0708 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 -1.8152 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 -1.8925 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -3.2568 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 1.2714 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.5488 -3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -2.5431 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -1.9335 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9272 -3.6857 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -4.1697 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -3.0656 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 -2.5351 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 59444407 > 1.2 > 1 65 76 27 66 63 16 25 37 50 35 67 73 7 77 84 87 11 80 49 79 86 10 68 90 2 74 28 78 75 19 42 69 83 4 43 72 47 33 55 6 81 9 24 59 15 38 30 41 52 88 89 58 70 5 13 22 23 12 44 36 14 60 3 92 26 91 64 20 85 34 21 48 8 18 32 53 31 39 29 54 46 40 71 17 45 61 62 56 82 57 51 > 25 1 -0.53 10 0.08 11 0.08 12 0.14 13 -0.15 14 -0.15 16 0.14 17 -0.29 19 -0.28 2 -0.53 20 0.14 21 0.14 28 0.15 3 -0.14 31 0.15 32 0.15 38 0.15 4 0.28 42 0.45 43 0.45 5 -0.14 6 0.14 7 0.14 8 -0.28 9 -0.29 > 7 > 7 1 1 donor 1 16 hydrophobe 1 18 hydrophobe 1 2 donor 3 19 20 21 hydrophobe 4 7 8 12 17 hydrophobe 6 3 5 10 11 13 14 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 10 > 038B0CB700000001 > 33.6324 > 35.528 > 10759866 29 18117569641592679452 107951 10 17169555095560245617 11471102 22 16343429495851946805 12596599 1 17024302135718468787 12596602 18 13829835916633131406 12633257 1 17346048886539309283 13402501 40 18342455911401588494 14251740 79 18338235951604161642 14251751 93 18188201001192170415 15209289 33 18272930488309966297 16752209 62 18191287468619526327 17977361 122 18410852153251608287 18981168 100 9293087109065269025 20600515 1 18059866017042131880 21634736 98 17824827986021967220 23559900 14 18341886420703462416 2818148 4 17681865086522391579 465052 167 17679041502687617043 568465 68 17203054087563485709 > 420.43 8.47 3.54 1.58 6.29 2.51 -0.11 4.55 -0.38 -0.93 0.09 -0.07 -0.78 -0.44 > 842.913 > 247.8 > 2 5 10 $$$$