44142496 -OEChem-05142401463D 49 51 0 0 0 0 0 0 0999 V2000 0.7492 -2.6521 -0.0047 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 0.1735 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 4.2402 1.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -0.9322 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -0.5653 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -1.1207 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -0.0978 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 -1.9626 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.0721 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 0.1516 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 -0.9800 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -1.0454 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 -1.0529 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 -2.6524 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 -0.5296 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -0.9993 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -1.0067 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 3.8633 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -1.9169 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 1.2842 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 2.4427 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 4.7454 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 4.0875 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -0.9029 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -0.9195 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0948 -0.5802 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 1.2394 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -1.0587 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -1.0721 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 -3.7384 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -0.9797 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -0.9927 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 -2.5016 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 5.8062 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 4.6280 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 4.5008 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 5.1358 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 3.8119 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2262 3.4942 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1211 -0.0148 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -1.8045 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4591 -0.8639 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -1.8261 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -0.0364 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4594 -0.8843 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 5.1821 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 0.1376 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -1.1804 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 -1.1832 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 33 1 0 0 0 0 20 21 3 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 44142496 > 0.6 > 1 3 7 5 6 4 2 > 31 1 -0.08 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.48 19 -0.15 2 -0.36 20 -0.02 21 -0.2 24 0.37 25 0.37 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.84 46 0.4 6 -0.01 7 0.02 8 0.04 9 0.05 > 3 > 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 3 18 22 23 hydrophobe 5 1 5 6 7 8 rings 6 5 8 10 14 15 19 rings 6 9 11 12 13 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18FA000000001 > 84.3426 > 40.654 > 10050765 1 18121780518368094766 102385 1 17834959663813438062 10670039 82 18263944185136634012 10688039 33 18261114045357272421 1100329 8 18266179624512994386 11045515 52 18409725154075548917 11578080 2 17343468203493563018 11646440 116 18335989730631071674 12166972 35 18059289972323437379 12236239 1 17704072889146904451 12293681 4 18259994768385056667 12516196 113 18410292527386758426 12741549 16 17676481765802292637 12788726 201 18261385603634129778 13004483 165 18340196402052755722 13134695 92 18409729594902882711 13540713 4 17913484633234318374 13540713 5 17827362082132545306 13590594 115 18411136927243431945 13690498 29 18055649313172846286 138480 1 14663296082931776205 13899415 154 18337402629005818302 13911987 19 18188789343493821830 14028597 1 17604705560772885064 140371 6 18261406546037238694 14068700 675 17917710227653791577 14363568 33 18337111292879706685 14840074 17 18130790074757749174 14849402 71 18265062512441639761 14955137 171 18337399351951461874 15021287 119 18271242820341623839 15081414 286 18411419539742592453 15198563 99 18337676300238794060 15419008 47 17894344489478495397 15439362 3 18050280663670814465 15849732 13 17989487441958127423 15927050 60 17619355750434033732 16087824 20 18266740178613760085 167882 2 18049161365028115221 17492 89 18122059802516176906 17980427 23 17845950567244661209 1813 80 18200889416874186902 18681886 176 18270953669662613355 18785283 64 18045786955568696513 20238998 120 18413668006609558313 21049683 271 18188779473247389021 21236236 1 18339924809748229368 21285901 2 18059584542297081998 21478907 32 18266176141104307946 21641784 216 18188225212392648636 21792961 116 18114454574848829550 221357 26 18334565842310162015 23175994 123 18334860532553225271 23558518 356 17972891267556621218 23559900 14 18337666533910163923 23845131 108 17476082323955769793 24771293 8 18129371765251346680 24771750 20 17828779665156004980 249057 3 18342170108026265103 266924 87 18265609880084828358 283562 15 18336546002247860250 350125 39 18340770347924093744 4015057 19 18264486360070039147 469060 322 18337965497445013072 474 4 18124028199001538601 5104073 3 18194674875198648666 5171179 24 18129361821912115112 5969126 39 18340762655152253036 6004065 56 18338791333835893019 7164475 11 18266179427266115958 > 522.2 13.22 4.88 1.05 0.42 10.11 -0.04 -9.68 0.06 -0.72 0.07 1.5 0.02 0.09 > 1111.462 > 295.9 > 2 5 10 $$$$