72521 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 8 8 8 8 8 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 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 6 29 10 15 36 13 16 37 7 8 22 10 12 14 23 24 10 11 15 13 16 13 25 17 26 18 19 20 21 19 27 28 30 31 32 33 34 35 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 1 8 7 22 2 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 2.1213 0.74 -1.2847 -1.6761 -3.7938 2.1989 0.8213 3.2218 -1.1983 0.1597 -1.8357 0.1963 -1.1612 3.4829 -1.8501 -3.1228 3.3502 -3.1332 -3.7682 3.628 2.9035 2.5721 3.0165 4.1778 0.6726 3.8223 -3.6447 -4.7671 1.5071 3.9683 2.7225 4.4082 3.7396 2.1063 2.5005 -0.391 -3.2587 0.289 -1.595 -3.0241 2.9362 1.644 0.7622 0.7508 -0.0586 -0.6065 -0.5735 0.5731 1.8721 1.8727 0.4657 -1.8351 0.5272 -0.1894 -1.878 -0.6994 0.3937 -1.627 1.7929 -1.1278 0.0195 2.8416 1.5001 -2.8284 -0.7443 0.866 1.432 0.3794 -0.1805 -2.2701 -1.752 -2.0112 -2.889 2.4379 2.97 1.2346 0.4985 -0.243 -1.0325 1.6296 1.0393 0.8351 0.3048 0.8845 -0.0832 0.6622 0.0799 -0.5536 0.1438 -0.6313 -1.7227 -0.403 -0.7897 -3.0792 -1.7441 1.6952 0.8847 1.3745 0.7719 -0.5934 -0.5315 -1.2155 3.4558 -3.0088 -3.6943 -3.5891 -2.0388 -2.4862 -0.8086 0.8475 -0.8833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011B4900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335133176903251669 10967382 1 17397523777750758137 11582403 64 16115067381930585368 11640471 11 17167866387164870398 13140716 1 18120067719263397169 14022347 108 18335700585201239171 14115302 16 17968360304154394946 14251745 187 18272371979458230574 14790565 3 18124043334419719825 15475509 35 13828689190851896829 15475509 8 18201454549536287565 15635459 17 17846215596227404718 16752209 62 18334844018424928281 16945 1 18336807754713694297 18915476 22 16845279592697232448 19765921 60 16950853612458677608 20600515 1 18121747708189761856 20645476 183 17385439916758735507 20645477 70 16773790420195202564 21639500 275 15285352938283263464 22182313 1 18201147845594593447 22802520 49 18202562873597931490 2334 1 17830714810353688049 23526113 38 17703786986258624992 23557571 272 18340205310157734568 23559900 14 18342735200772195100 2748010 2 17977083975754614473 3323516 105 17989488519636144503 33382 64 15768630149252900005 474 4 15791731940460848804 484985 159 16052699758187354534 5262128 65 18268163104877144340 6786 2 13604463327619604666 77492 1 17385989676862101529 81228 2 18341896294374216833 84936 31 16486119768645369016 9981440 41 16883309651778039156 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 6.8 2.47 2.16 0.88 0.07 0.23 1.6 3.93 -1.34 -0.01 2.56 -0.01 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 865.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 21 14 25 27 18 32 22 11 26 16 28 12 24 7 9 19 4 6 30 17 2 15 13 1 29 20 23 5 8 10 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.47 11 0.09 12 -0.14 13 0.47 14 -0.29 15 0.08 16 0.08 17 -0.28 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.53 36 0.45 37 0.45 4 -0.57 5 -0.53 6 0.42 7 -0.12 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 20 21 hydrophobe 6 7 9 10 11 12 13 rings 6 9 11 15 16 18 19 rings 21 1 1 0 0 0 0 0 1 12