102120876 -OEChem-03242319543D 78 82 0 1 0 0 0 0 0999 V2000 5.4890 -2.5938 0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -0.1392 -0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3937 -0.4053 -0.3856 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4765 -1.2960 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 1.0238 0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0115 1.5925 -0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3354 0.5540 0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0748 -0.4979 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 0.4036 -0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0345 -1.0160 -1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 2.0914 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 -0.3341 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 1.4479 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -0.1801 0.8449 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3267 1.1430 -0.5436 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8455 2.3702 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -1.0918 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 2.2326 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 2.5706 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 -1.3423 -0.0972 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1242 -0.6430 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 0.2991 -0.5089 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5610 -0.6222 2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 1.2035 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.7967 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 0.4907 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3958 -0.2510 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 -1.5498 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9190 -2.5559 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8588 -2.1079 2.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.3057 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.2448 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 0.5959 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 1.2488 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -1.5312 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 0.1175 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -0.4196 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 -2.0261 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 2.8480 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 2.6063 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 0.1784 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 -1.3402 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 2.2319 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 0.8859 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4162 0.5702 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 1.6514 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 3.4229 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 1.9363 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 -1.8881 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -0.1566 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 1.9752 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 3.1846 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 2.1451 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 3.4879 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 2.8984 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -1.4425 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -1.4538 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 -0.1938 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 -1.1412 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -0.1848 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -1.2798 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 0.2390 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 -1.1635 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 1.7192 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 1.9909 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 -3.2760 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -0.3977 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -1.6178 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -1.2726 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 -0.1425 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9788 1.2530 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 0.3695 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -3.3426 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -2.1305 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9047 -3.0213 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 -1.3535 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -2.9191 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8702 -2.5037 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 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 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 2 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 102120876 > 0.8 > 1 21 9 17 10 26 19 16 20 12 25 14 27 23 4 13 24 2 11 18 22 5 8 6 7 3 15 > 18 1 -0.68 10 0.09 2 -0.19 20 0.28 26 0.14 27 -0.29 28 -0.28 29 0.14 3 -0.19 30 0.14 31 0.1 32 0.1 4 -0.2 5 0.09 66 0.4 7 0.09 72 0.15 8 0.09 > 6.4 > 9 1 1 acceptor 1 1 donor 1 25 hydrophobe 3 28 29 30 hydrophobe 4 22 24 26 27 hydrophobe 5 6 9 15 16 18 rings 6 2 5 6 8 9 12 rings 6 3 7 10 14 17 20 rings 7 2 3 4 5 7 11 13 rings > 30 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 06163DAC00000001 > 116.0126 > 45.802 > 10554248 39 8718560384255520384 10693767 8 14924210600498838488 11135609 12 18338516447016722057 11578080 2 16299533736239017004 11646440 116 18131635590614485281 117089 54 17911808968613112326 12035758 1 18131345327886909730 12120059 9 18266153111743433279 12166972 35 17748831825479946869 12236239 1 16370724790364584836 12422481 6 17632301177064355645 12616971 3 17561075930186938853 13673619 4 18187649137498990429 13685833 64 18342740715103995311 13782708 43 18040431127229684155 14341114 176 17775565321285817372 14849402 71 15769481153645746099 14856354 85 17676492727328613941 14955137 171 18412826915243720393 15131766 46 11886509622455503898 15183329 4 17489585679853936845 15352257 5 18113338609349100787 15475509 35 18188478096014773234 17349148 13 17894910677420454380 1813 80 18259981548945620588 1979834 28 17132395008524218700 19958102 18 16515682256309054779 20028762 73 18342740749707242927 20105231 36 17989213646710171910 21033648 29 15983673560799269874 21150785 3 16805329902732399158 21267235 1 18060140899881424196 21623969 137 18273498987767497831 21781051 124 18340217336261771302 21792934 111 17989487395193638841 22122407 14 13901619796547752379 22149856 69 18059871562213396905 2260408 40 16558208033208080143 2303208 19 18408040728147637865 23522609 53 18120407352060732709 23559900 14 18201706362836057032 23569914 152 12616632540425053019 25222932 49 18336539499657246639 2747138 104 18273500065408611560 2838139 119 11095882636444464995 3178227 256 18202288004333942218 3383291 50 18411418445207206707 350125 39 17846492621845031600 3633792 109 12396567516675239517 397830 11 18269831068432195427 439807 62 17676776457242640235 465052 167 18343022185754051364 504579 68 14129330789743730007 5104073 3 17346025792368523519 59682541 52 13695859303680588922 6009941 240 18334857170258737157 7495541 125 18114186375895339445 8863177 126 18335988683318590187 999808 66 18334582352265064067 > 611.52 17.82 2.52 1.73 16.3 0.33 -0.26 -13.4 -5.11 1.16 -0.43 -0.36 -0.47 1.76 > 1285.94 > 344.4 > 2 5 10 $$$$