53477885 -OEChem-09032121223D 73 75 0 1 0 0 0 0 0999 V2000 -8.1420 2.0793 -0.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -1.3401 0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 -1.0213 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8568 -0.4631 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4972 -0.1754 -0.2534 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6368 0.9044 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 0.6480 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.5388 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -0.3896 1.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4802 -0.9930 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -0.8224 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 -2.8244 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.2087 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 0.6263 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -1.7823 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -0.6907 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 0.1531 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1239 1.2607 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3456 0.4574 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2955 0.9232 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 0.7601 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -0.1181 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 0.6518 -2.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1426 -0.2443 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 1.9255 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.4304 -0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4270 1.6507 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 0.8402 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 3.1619 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -1.0785 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.5561 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 1.6658 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 1.2546 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 0.0929 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 1.5815 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -3.0687 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -2.9839 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -0.0032 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -1.4463 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -1.0981 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.2233 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -2.4483 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -3.9080 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.9458 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -2.9781 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 1.6101 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 0.8120 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -2.3027 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 -1.7175 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -2.4102 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.3421 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 -0.7287 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 -0.1377 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 1.5388 1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 2.1698 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 1.1474 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 0.4200 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -1.0763 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2256 1.4871 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 -0.2647 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 0.5549 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5038 -0.0452 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0342 -0.3834 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -1.1857 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6518 -0.9294 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 2.5839 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 1.1009 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8936 1.8759 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 1.4595 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 0.5758 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 4.0090 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 3.3650 -0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -2.1439 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 68 1 0 0 0 0 2 26 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 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 M END > 53477885 > 1 > 2 17 63 59 65 32 61 92 25 94 36 18 64 58 73 30 86 34 69 93 4 39 31 6 49 13 51 72 16 82 89 24 52 11 70 7 80 42 38 19 83 9 77 37 45 48 20 3 90 60 40 8 85 54 43 68 28 27 29 56 74 81 62 78 5 75 12 47 76 15 57 41 84 33 55 26 88 91 71 79 14 66 22 46 53 10 50 35 21 87 67 23 44 1 > 20 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 20 0.28 21 -0.14 22 0.14 25 -0.14 26 0.28 27 0.14 29 -0.3 5 0.14 51 0.15 56 0.15 68 0.4 71 0.15 72 0.15 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 23 24 hydrophobe 4 9 14 17 18 hydrophobe 5 3 4 5 6 7 rings 6 21 22 25 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 4 > 1 > 2 > 0 > 0 > 1 > 1 > 033001FD00000002 > 89.3633 > 50.949 > 10076449 9 9871746905766576566 10299344 5 11674881091074546849 11374522 165 17241587456555124901 11478447 183 17917135192696056517 12107183 9 13262685846205484393 12236239 1 15285650927271953838 12422481 6 18187654660098881228 12592606 108 12685098111806177257 13150687 139 17918001559374926398 13673619 4 10879989147448161515 13685833 64 8935000364916634500 13878862 14 18271517689495433956 13914758 101 17967250914323592075 14117953 113 18273223002165608972 14251764 18 13045944594778165485 14251764 30 9439407917271290413 14347424 109 16370728162604976468 14767858 380 16917069953853925419 14955137 171 9295287236264715275 15131766 46 16300945565451530284 15142383 8 18186803591614114028 15301273 46 15285358392691282666 15461852 350 17240771713906802547 15537594 2 12252185225200703696 15721738 202 10952047862293296762 16992727 255 17346310535941733567 18335252 114 18201718444869145984 18335252 98 10231758886011704924 19301679 30 12974148658896385856 20157964 124 18059862748977506486 20554085 129 17822011995019602075 20567600 254 18411422808154656402 20715895 44 18272939332117322128 21033648 29 18041553754419147276 21150785 3 15554448500465144785 21267235 1 11386362643582882182 21403212 168 18409444774479146058 21859007 373 18040713628207771780 22224240 67 18413108355369666751 23559900 14 17971220095439343750 24771750 20 11095006381612553186 2838139 119 18412547600165918369 4093350 32 18115020805935797115 5104073 3 18128812127413938986 54039377 194 12901808512684083960 6004065 56 17846779645529085969 6058803 2 14420704785382285899 6371009 1 18131356306224758632 999808 66 9367347037841947833 > 585.07 22.35 2.48 1.7 11.9 0.22 0.27 -13.81 -2.39 -1.34 -0.24 1.43 0.56 1.69 > 1199.64 > 338 > 2 5 10 $$$$