70854200 -OEChem-04232422073D 52 55 0 0 0 0 0 0 0999 V2000 1.4667 0.6012 2.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -0.0618 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -2.9246 0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 0.8114 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 1.1529 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.6260 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 0.0666 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -1.6039 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4818 -1.0413 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2097 -1.2220 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -1.0017 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 0.4566 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 0.3321 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 0.7592 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 -0.1030 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -2.3904 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -3.2828 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0752 -1.9243 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 -0.8847 -2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 1.1549 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 0.1740 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 1.1064 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 2.0090 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 2.4048 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 2.8319 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2550 0.5411 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 1.4736 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 1.1909 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 1.0005 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 1.4908 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 2.1012 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 1.3180 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -2.0209 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 -1.5645 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -2.7528 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 -0.7641 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 -1.5372 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.9200 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -2.0411 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -0.4490 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -0.2567 -3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -1.8720 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -4.3465 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 0.8458 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 -0.3271 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 1.3313 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 2.3934 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 3.0465 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 3.8086 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 0.3221 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 1.9787 -2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6738 1.4768 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 36 1 0 0 0 0 3 8 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 23 2 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 43 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 70854200 > 0.8 > 1 7 16 14 25 22 21 6 5 17 9 3 8 20 11 18 10 19 24 23 4 15 13 12 2 > 39 1 -0.57 10 -0.18 11 0.14 12 0.03 13 -0.14 14 0.12 15 0.54 16 -0.15 17 0.16 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.62 33 0.15 35 0.15 36 0.37 4 0.14 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 6 -0.14 7 -0.17 8 0.34 9 0.09 > 5.4 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 3 11 18 19 hydrophobe 6 12 21 22 26 27 28 rings 6 13 14 20 23 24 25 rings 6 3 6 8 9 16 17 rings 6 4 5 6 7 8 10 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0439263800000001 > 97.1149 > 40.625 > 10 15 17822007615134148441 10670039 82 18338235942998642801 10835480 77 18129662032158331888 11991303 11 18040444312600798755 12107698 1 16917348125932863953 12516196 113 9871746892971390807 12596602 18 11891327639025799733 12895836 83 18335132146232264145 13685833 64 10447928382274930277 13782708 43 12750941261966188685 13862211 1 9367347055095644329 15064981 194 18193858138788640440 15119646 104 16128383640015043789 15183329 4 15841556275508686873 15188451 53 12103574065227363140 15927050 60 18333729135284560147 15961568 22 17313667041015129197 18222031 100 13901916626422098202 18335252 114 18411129225939711493 18608769 82 18338518651327131083 19611394 137 17604727672108556449 20157964 124 18273497875534349236 20567600 234 14418137313861175685 20715895 44 18410572920685500512 21033648 29 18264199382686269608 21279426 13 18341899605656825474 21344244 181 17846506906458132327 21859007 373 18115009828431853108 221357 26 18130788940960515200 23522609 53 16414378782411670905 23559900 14 18200880673328093800 249057 3 18411139135009258590 27425 322 17532097257928893202 2838139 119 18334564729444289655 3004659 81 17632583730241251228 4058900 60 18041846082793981155 53794403 172 18043815500897763700 59682541 52 17131830967058480908 59755656 215 18335985268175751871 9658208 31 17968101966530868922 > 560.4 20.09 2.86 1.41 13.61 1.15 -0.66 -11.23 -7.54 -2.84 0.38 -0.78 -0.08 2.51 > 1226.393 > 301.1 > 2 5 10 $$$$