44537827 -OEChem-03292409113D 81 84 0 1 0 0 0 0 0999 V2000 -6.1393 0.9878 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 0.4894 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2857 -0.5267 -1.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5399 0.3315 -1.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0887 0.4631 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0936 -0.6130 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 -0.7000 0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6687 0.5036 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -1.7620 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 1.8727 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -1.1920 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 1.8451 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -0.7819 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -1.9580 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -2.0288 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 1.7894 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 0.8855 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3472 0.1323 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -0.1539 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 0.6228 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3276 1.7320 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.2805 2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 -1.7762 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -1.3116 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0342 0.6065 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 2.3802 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 1.0657 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 0.4577 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1533 -0.7363 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 -1.7419 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 -1.1632 2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 0.8338 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -0.4745 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.4784 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -2.3095 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 2.6404 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.2344 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -1.3842 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -1.6979 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 2.1903 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4817 2.5948 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -2.7219 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 -2.2412 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.8601 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 -2.2941 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 2.6125 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 2.0625 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 0.3778 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -0.7805 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -0.0291 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.9302 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -0.0170 -3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 0.7606 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -0.9517 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1288 0.6032 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 1.6113 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 2.7023 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 0.2820 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 1.1006 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -0.6434 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8524 -1.5735 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 -2.8158 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -1.7045 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8286 -1.5326 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5347 -0.5967 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -2.2408 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 1.0983 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.4661 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 2.8656 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9402 2.5577 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.9117 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6168 1.8323 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1788 0.8016 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 2.1566 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 1.0861 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -1.9181 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 -2.6930 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -1.4229 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -2.0879 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3766 -1.3415 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 -0.4093 3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 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 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 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 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 44537827 > 0.8 > 4 33 17 22 29 9 2 14 34 11 23 20 18 6 10 26 28 25 19 8 16 12 31 15 1 32 27 5 35 36 3 30 7 13 24 21 > 15 1 -0.68 12 0.14 14 0.14 20 0.28 27 0.14 28 -0.29 29 -0.28 3 0.14 30 0.14 31 0.14 5 0.14 6 -0.28 72 0.4 75 0.15 8 -0.28 > 6.2 > 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 13 23 24 hydrophobe 3 29 30 31 hydrophobe 4 17 25 27 28 hydrophobe 5 2 3 4 9 11 rings 6 2 3 6 8 10 12 rings 6 5 6 7 8 14 15 rings 6 5 7 13 16 20 21 rings > 31 > 5 > 2 > 0 > 0 > 0 > 1 > 1 > 02A797E300000004 > 116.9351 > 50.861 > 10 15 18060135471037714624 10319926 262 18271801358888482354 10673678 19 10879701122946615362 10838868 229 18051410674468254658 11135609 187 9511460022699639100 11315181 36 17968384541077059989 11578080 2 17460020799983392317 11646440 116 16630531747778043304 11719270 70 18272934912675336486 12035758 1 17489870461976324120 12236239 1 17821732766337160628 12373685 5 18339631240824173303 12422481 6 18272088280358328324 12838862 33 18201432550835161985 13224815 77 17417546752371312749 13533116 47 17603585236667424064 13782708 43 17167855366574161882 13811026 1 18341614789722813247 13914758 101 17894344458353485524 14251764 18 18408324411017113692 14347424 109 18410849972389260944 14840074 17 16225760809841048658 14955137 171 14779555603510531108 15131766 46 17607817402524953044 15183329 4 18410579496259279628 15352257 5 16153708722067245346 15461852 350 16702017617249866172 16994733 274 12967134895481666714 17349148 13 17988936578374667757 18335252 98 10663818606917098229 21033648 29 17203612570882443881 21130935 74 17458628951564596578 21150785 3 12103839064630372520 21521721 280 14261353565895414518 23522609 53 17897192206919609844 23559900 14 18131070467761390713 23569917 315 18342182180156610478 23569943 247 16878490229961179802 2838139 119 17846497049724107737 34797466 226 12967133822293477184 3633792 109 17676755505912232383 392239 28 17489875972081891593 4093350 32 16199883760668279534 4340502 62 17704076188060829790 437815 12 14923944561049033079 5080951 261 17059760217952457639 5104073 3 18199483085994903131 513202 73 17023173882633369142 6081469 158 18040427807177669277 6086070 43 18114725101742984397 > 632.1 19.38 2.15 1.76 18.83 0.08 0.38 -3.69 7.78 -0.54 -0.04 1.13 -0.42 -1.05 > 1318.241 > 358.6 > 2 5 10 $$$$