131752862 -OEChem-03252311483D 61 65 0 1 0 0 0 0 0999 V2000 5.2187 -0.8991 -0.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.5298 -2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -1.3980 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 1.1952 2.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 2.4090 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 0.1164 -0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3269 -0.4811 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 0.7927 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -0.4886 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 0.3462 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 0.1522 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.4009 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9719 -0.4633 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 0.1952 -2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 0.5670 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 -0.2683 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 0.6992 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -0.6853 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8147 0.8922 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 -1.5091 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -0.0898 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 -2.2717 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6474 2.0461 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 0.4677 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 1.8208 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 -1.6424 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 2.6067 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 -0.3590 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -2.8149 2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -3.4217 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 2.6148 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -0.9488 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 0.5402 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 1.8840 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 -0.1761 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 -1.5139 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 1.4547 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 0.1881 2.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.2537 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 1.2284 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -1.1735 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1056 0.8469 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 1.2391 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0291 1.6521 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 -1.5571 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -2.5162 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3452 -1.2696 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 2.6779 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4926 -2.2698 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9030 0.0560 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 3.6577 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7749 -2.0022 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -3.5502 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -3.2882 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 -4.1840 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -3.0496 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -3.9054 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.9861 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 3.0688 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 2.9130 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1467 3.3456 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 51 1 0 0 0 0 28 50 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 131752862 > 0.8 > 1 14 8 15 18 13 9 12 10 16 3 17 2 7 6 11 4 5 > 32 1 -0.36 10 -0.14 11 -0.14 12 0.14 13 0.08 14 0.28 15 0.08 16 0.08 17 -0.14 18 -0.15 2 -0.36 21 0.08 22 0.42 23 -0.15 24 0.03 25 0.08 26 -0.29 27 -0.15 28 -0.18 3 -0.36 31 0.28 4 -0.36 41 0.15 48 0.15 49 0.15 5 -0.53 50 0.15 51 0.15 6 0.14 61 0.45 7 0.28 8 0.14 > 4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 22 29 30 hydrophobe 3 7 19 20 hydrophobe 6 1 7 9 11 12 13 rings 6 10 11 13 15 16 18 rings 6 17 21 23 24 25 27 rings 6 2 6 8 10 14 16 rings 6 3 21 22 24 26 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 13 > 07DA639E00000001 > 117.9663 > 60.985 > 10 15 18201994448204701376 10299344 5 17749109963731090402 10319926 262 18410846677162940401 10673678 19 18268719480011342500 11045977 3 18342735226294273897 11089746 13 13542457675041319210 11315181 36 17894916239408494565 11524674 6 17846777412531311687 11545043 162 18411417336566599755 11646440 116 16988842770391364464 11796584 16 18336829697844339266 12128747 34 18340206263266187863 12236239 1 17095525075881975548 13583140 156 18201714046558579271 13782708 43 18270962448353947274 13947920 75 17458063789317889315 14294032 229 17677321699215082597 14840074 17 15791729689565806258 14844126 61 18334581278549782819 14856354 85 18259707800118722503 14955137 171 17846500365855500992 15183329 4 16443066114632933226 15230672 131 18190174577668353554 15328829 1 17022626355802311413 15348495 7 18272085041109000938 15352257 5 18408324354924770922 15361156 5 18338237188659854479 15484559 13 14537806763380121288 15537594 2 16153705414456909339 15799311 1 18040723519755065138 16993438 75 16270538330603524281 17844677 252 18409171034121655849 17913733 40 17346321483492085198 18927931 339 18335701672165906191 20511986 3 16443336538669432005 20554085 129 18191859038841952973 21033648 29 17988909072618361321 21133410 52 15751188878967749814 21623969 137 17561088003382179806 21781051 124 18202292386276998134 21792938 703 16081376305772078896 21792961 116 18060144194305911222 22122407 14 16271937025795722977 2303208 19 18131072645367643350 23516275 137 17752499659000469394 23522609 53 17169574946809872324 23559900 14 18408320008127437749 23569917 315 15339114667024417676 23569943 247 15194179119363234820 3178227 256 17775570849056290362 335352 9 16917057846948098068 3459 110 17774435122322511431 394071 54 16415189110255419680 397830 11 18270955860232343960 4015057 19 17845636154296158729 4073 2 18335143085566863730 4169191 19 15697420252994651048 5265222 85 18266187304452596718 5364581 5 18268705189626403049 57527293 21 17913781771782287959 6009941 240 18339643339330074256 602551 16 18260830410344145755 6691757 9 18334581210114642409 7495541 125 18343304812003744512 8863177 126 18342736373019010554 9896288 288 18114469964491533585 > 608.62 18.22 2.71 1.74 12.78 0.65 -0.27 4.32 -1.86 -5.45 -0.65 1.32 -0.09 2.22 > 1341.84 > 328 > 2 5 10 $$$$