658778 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 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 7 8 8 8 10 10 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 25 25 25 26 26 26 27 28 28 28 9 11 11 27 24 25 24 27 9 10 12 20 9 14 15 11 20 16 17 18 19 24 21 29 22 30 18 31 19 32 33 34 35 23 36 23 37 38 26 39 40 41 42 43 28 44 45 46 1 1 1 1 1 1 2 2 2 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 -3.5345 -2.0851 6.8781 6.8892 -3.3852 -2.1785 0.667 -4.6411 -3.4033 -1.4304 -2.2498 2.0636 4.8299 -4.6282 -5.8514 2.8476 2.6531 4.2341 4.0395 -0.0048 -5.8257 -7.0488 -7.036 6.2753 8.3057 8.7811 -2.7128 -2.4487 -3.6971 -5.9035 2.3911 2.0446 4.8093 4.4834 0.5061 -5.8161 -7.9915 -7.9682 8.7401 8.6083 8.3388 8.4685 9.8705 -2.9745 -2.8199 -1.3775 -0.9316 -2.6635 0.4538 -0.081 -3.233 0.8045 0.7281 1.122 0.384 -0.3277 -1.3841 0.5991 0.3449 2.4812 0.4759 0.8077 0.2645 0.6803 0.137 -0.349 3.1939 1.1886 2.5475 0.2125 0.3549 0.654 -3.5254 -4.9392 3.0057 -0.5813 1.07 0.1016 0.8516 -0.1248 -1.3128 4.2521 0.6859 3.1025 1.0765 -0.6581 -0.0487 1.6576 0.5872 -5.6256 -5.0945 -5.1485 0.4878 0.7668 0.6164 -1.6225 -1.0705 -0.0238 -0.2424 0.1108 0.1746 0.1738 0.485 -0.328 -0.4988 -0.203 0.3625 0.8027 -1.5435 0.7171 -1.6289 0.062 -0.2654 0.3002 -0.0137 -0.5879 0.6568 2.0627 -0.0891 0.3385 -0.4031 0.6099 1.7534 -2.4291 1.6226 -2.5858 0.2421 -0.5098 0.4959 -0.0623 -0.0439 0.3698 2.7765 2.3696 2.1298 -0.3314 1.3546 0.2832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A0D5A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.1328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193560197197610252 10190206 1 18340475739180355919 10299344 5 16877947131257188464 10411042 1 17905329877793408347 10577160 183 17895737548302633675 10835480 77 18060701706562249520 11443803 9 18260824887448830651 11545043 162 18201441445322003226 11796584 16 18411986862816986726 12144603 126 17894634765101846228 12236239 1 17458069278808625012 12293681 160 17917149391193486865 12373685 5 18130210598097558438 12616971 3 17167867499840845190 12758862 11 18202001028016037008 13383668 254 15410621436134279779 14150023 24 18114176385643296315 14251764 18 17676491635383969340 14856354 85 16371019507047105681 15131766 46 14926510928826521087 15183329 4 18201443519216330664 15230672 131 18336267838950196354 15439362 3 18120094971247478087 15510794 2 17989209257659361102 15927050 60 18411138013818020839 17093844 174 18342736347201331370 20554085 129 18130495349933557034 21150785 3 12751233714794937792 21756936 100 18411414004294385727 23081809 10 17749674099517283764 23522609 53 17386591136167922588 23559900 14 18202562903921418984 249057 3 18407762546825846165 397830 11 18057598970990480944 4015057 19 16845288371736882545 4073 2 18340207492307049922 4403749 210 17774431824225542942 58083652 198 15913612775152900570 58260988 114 16154003460119218211 59755656 520 18409163299475983967 6009941 240 18272650164996394970 6669772 16 18270971124831620071 6691757 9 18411142441859744195 6698420 124 17916041087556444875 68570916 9 18189333645184514236 9981440 41 18262527992595492673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.92 23.47 3.71 1.2 33.18 6.02 0.1 -15.33 -4.91 -10.05 -0.08 2.79 -0.04 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1162.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 7 11 2 9 13 6 8 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.14 11 0.2 12 0.18 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 0.48 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 0.28 27 0.66 28 0.06 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.06 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.63 8 0.05 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 1 6 9 10 11 rings 6 12 13 16 17 18 19 rings 6 8 14 15 21 22 23 rings 28 0 0 0 0 0 0 0 1 1