69762721 -OEChem-04272401233D 52 54 0 1 0 0 0 0 0999 V2000 0.7174 -3.2159 -0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -1.3155 0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -0.8834 -1.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 1.6445 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 2.9974 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 0.4921 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 1.3302 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 1.8250 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 -0.2464 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 0.1887 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 -1.5919 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 3.4525 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -2.7056 0.7049 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4586 -1.2884 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -0.8533 1.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -4.0674 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.4569 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 -0.7679 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 0.3816 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 0.9061 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 -1.3568 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 0.2324 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 2.0685 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 0.7536 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 2.5678 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 1.9091 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 3.7880 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 2.9431 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9343 2.0988 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 1.2875 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5919 0.3662 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9144 2.6612 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 0.9334 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 2.0389 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 -0.0525 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 0.7495 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.6283 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 4.3957 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 2.7236 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.7913 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -1.8489 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -1.0762 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -4.1111 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -4.8752 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 -4.2747 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -0.8040 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 0.8762 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -2.2506 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 2.5918 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 0.2563 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9948 3.4662 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 2.2915 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 2 46 1 0 0 0 0 3 21 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 15 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 69762721 > 0.8 > 1 37 71 74 50 87 117 123 63 78 81 5 92 97 61 72 82 119 109 49 47 10 32 46 48 86 95 29 31 44 42 64 7 83 84 120 114 68 28 59 75 89 11 34 112 35 25 121 23 110 55 66 104 96 17 77 30 36 80 20 67 94 53 24 62 60 15 65 101 8 54 3 56 52 43 102 99 6 111 41 85 2 105 9 40 76 69 113 16 88 39 51 18 100 27 13 90 4 12 106 57 38 107 124 91 122 115 98 118 70 116 22 93 45 79 103 108 14 21 58 33 26 73 19 > 31 1 -0.57 10 -0.15 11 -0.14 13 0.2 14 -0.15 15 -0.15 17 0.57 18 0.12 19 -0.15 2 -0.55 21 0.16 22 0.31 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.62 35 0.15 36 0.15 4 0.14 41 0.15 42 0.15 46 0.37 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 6 -0.14 9 -0.15 > 6 > 9 1 1 acceptor 1 12 hydrophobe 1 16 hydrophobe 1 2 donor 1 3 acceptor 3 4 7 8 hydrophobe 6 20 22 23 24 25 26 rings 6 3 18 19 20 21 22 rings 6 6 9 10 11 14 15 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 04287EA100000001 > 84.8083 > 45.703 > 10498660 4 18412260636104569243 105312 117 18409449214958547366 10928967 22 10735876187880363301 10937287 8 18337384942578900295 11014199 57 17832146391298127962 11796584 16 9726266103438915492 12107183 9 18189601784134927122 12363563 72 10375863104445824079 12633257 1 15647063680566312323 13402501 40 18411418414382520369 13944108 23 17836085567767484113 14257110 125 18409165498187944297 14341114 328 15719403831759709255 14347329 18 18411695504698528952 14468879 13 18333737884010433971 14739800 52 18187638068402716747 14848178 96 18341047436900347176 14931854 50 18130782318252975661 14950920 106 14490481910256313429 15198563 99 18125714845581276895 15513586 35 16735534136982811557 16120349 189 18041271123705493655 16992787 43 18338793413560517661 16994733 274 17097180924300228071 1768 210 18341597248886862133 18608769 82 18340208604698532531 21033648 144 18272660085943924790 21033648 29 18335703879541381712 21279426 13 18200607968696018830 21388113 180 18411137991762188613 21401589 2 18187085048983428267 21859007 373 18272079544653986928 23559900 14 18059587884441293518 2748736 6 18335974303066703484 283562 15 18118679053189800507 2838139 119 18339355271351801967 312425 54 11674866771621732684 325973 47 18196369436411367576 376196 1 18410575041767075963 437795 96 17912067654239857280 508706 21 18268704081650921488 5104073 3 17968089846244000994 5283173 99 18341051934406319960 57724786 102 18187080616387540594 5895379 119 18189350133310529300 59682541 35 18187660111388170321 6327066 14 18335416872457000269 7288768 16 18040998427837406963 7808743 9 18408882975012353898 7970288 3 9439395831043876645 9981440 41 18259988163052585075 > 519.24 15.25 4.24 1.25 10.07 1.42 0.08 -15.43 1.8 -2.5 -0.06 -0.52 -0.12 1.55 > 1115.224 > 286.3 > 2 5 10 $$$$