44142496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 8 15 26 18 46 11 24 25 7 8 10 7 9 20 14 12 13 15 27 16 17 16 28 17 29 19 30 19 31 32 21 22 23 33 21 34 35 36 37 38 39 40 41 42 43 44 45 47 48 49 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 0.7492 5.8837 -0.5741 -5.6431 2.276 0.0007 0.9188 2.3298 -1.4455 3.4971 -4.2336 -2.1429 -2.1423 3.5582 4.7172 -3.537 -3.5363 -0.1686 4.745 0.5394 0.2214 1.0076 -1.3618 -6.3769 -6.377 7.0948 3.4921 -1.6145 -1.6134 3.5885 -4.0329 -4.0318 5.659 0.7324 1.849 1.3623 -1.6821 -1.1302 -2.2262 -6.1211 -6.1855 -7.4591 -6.1812 -6.1254 -7.4594 -0.8158 7.9217 7.1935 7.1966 -2.6521 0.1735 4.2402 -0.9322 -0.5653 -1.1207 -0.0978 -1.9626 -1.0721 0.1516 -0.98 -1.0454 -1.0529 -2.6524 -0.5296 -0.9993 -1.0067 3.8633 -1.9169 1.2842 2.4427 4.7454 4.0875 -0.9029 -0.9195 -0.5802 1.2394 -1.0587 -1.0721 -3.7384 -0.9797 -0.9927 -2.5016 5.8062 4.628 4.5008 5.1358 3.8119 3.4942 -0.0148 -1.8045 -0.8639 -1.8261 -0.0364 -0.8843 5.1821 0.1376 -1.1804 -1.1832 -0.0047 -0.0009 1.3264 0.0005 -0.0002 -0.0014 0.0011 -0.0032 -0.0008 0.0012 0.0002 -1.2086 1.2074 -0.0047 -0.0004 -1.2081 1.208 0.0099 -0.0029 0.0034 0.0054 -0.4075 -0.9171 -1.2493 1.2504 -0.0041 0.0031 -2.159 2.1575 -0.007 -2.1734 2.1736 -0.0042 -0.3848 0.2861 -1.4149 -0.9021 -1.952 -0.5944 -1.838 -1.8418 -1.0825 1.8336 1.8482 1.0841 1.3105 -0.0044 -0.915 0.9046 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18FA000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.3426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 522.2 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1111.462 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 295.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 7 5 6 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 1