1871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 6 13 13 4 10 6 7 9 8 10 14 11 15 12 16 11 17 13 18 1 1 2 2 1 2 1 1 1 2 1 2 1 2 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 -1.8669 -4.0659 4.0519 3.4992 -0.1505 -0.5113 1.2029 0.441 -1.1959 2.1692 1.7887 -2.4776 -2.8845 1.502 0.1437 -0.9193 2.532 -3.2634 1.0608 0.4296 -0.4705 -0.3042 -0.6556 0.6869 -0.9863 1.704 -1.6646 0.0238 1.3654 -1.3021 0.1127 -2.0314 2.7463 -2.7113 2.1595 -2.0495 -0.0733 -0.1821 -0.7799 0.3173 0.1058 0.0271 0.2033 0.0433 0.0836 0.2211 0.1415 -0.0113 -0.0964 0.2658 -0.019 0.1449 0.1545 -0.0285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000074F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.9932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.25 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18408880746019331248 10465860 71 18339381720250930596 10608611 8 18339073908033983705 11132069 177 18411693305347796512 12032990 46 18411986874857629426 12932764 1 17241028994393432441 13221675 6 18408603656040757787 13380535 76 18411698772989311951 14144814 61 18409162203636850627 14325111 11 18338232781770369945 14911166 2 18410291397836259325 14993402 34 18409448072391374717 15219456 202 18270397329594593712 15536298 74 18270679887050911824 15775835 57 18114180813374484179 16945 1 18336254687147483969 18511873 20 18410854373633311267 193761 8 17905608061642508328 20201158 50 18342458131709432014 20588541 1 18410857629086841214 20645476 183 17677063428896735742 21501502 16 18266176330072280581 2334 1 18121498226307763753 23402539 116 18200864102342101901 23402655 69 18267849607241349581 23463225 33 18335416838113150930 23552423 10 18116147968356704786 23559900 14 18412826894163860196 2748010 2 18193552496067371769 528886 8 18410567388150399403 53812653 166 18411693292299344962 7364860 26 18126285478872285776 8809292 202 18261396688633802427 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 5.72 1.61 0.64 0.64 0.11 -0.01 -0.49 -0.71 -0.21 0.04 0.17 -0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 536.198 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.3 11 -0.15 12 -0.14 13 0.71 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 3 -0.16 4 -0.14 5 0.03 6 0.08 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 6 1 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings 13 0 0 0 0 0 0 0 1 1