451448 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 16 12 13 11 24 10 25 14 27 6 13 15 16 15 16 17 28 29 17 30 11 12 19 13 18 14 20 21 22 23 26 17 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 19 1 1 11 2 13 10 18 2 1 12 1 10 14 20 1 1 13 1 5 11 21 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 1.3853 1.8816 3.8582 1.8626 -0.4755 -1.1722 -2.5423 -4.788 -3.3589 3.0369 1.723 2.5919 0.9793 2.2743 -1.2968 -2.417 -3.5423 1.2033 3.6011 3.3206 1.2474 1.4604 3.1549 2.3901 4.6699 -0.947 1.0822 -5.6266 -4.9075 -4.2741 -0.5493 2.346 1.0975 -3.218 0.7939 -0.3008 1.5025 -0.0486 -1.9072 0.2676 0.9718 -0.9435 0.7484 -2.1554 1.8611 0.1807 -0.6468 0.4949 0.0294 -1.2174 1.4897 -1.956 -2.4812 2.7484 0.5989 2.845 -2.9147 -0.5764 0.9308 -2.3285 -1.0033 1.0682 -0.3172 -0.2869 -0.4007 -0.06 -0.3815 0.2197 0.5611 0.5042 0.7802 -0.3097 -0.5277 0.555 -0.5903 -0.0624 0.2514 1.6193 1.4103 -1.081 -1.2909 1.2592 1.1163 0.3437 -0.513 -0.8691 -0.7817 0.4368 -0.0183 0.7563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006E37800000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.0882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 73.892 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18340767138939899929 10616163 171 18335707203551143795 10618630 7 18260550021909764975 11067466 332 18408892858043279796 12251169 10 18131068264057896317 12500047 106 18262227829488563629 12506688 2 18339645525294569034 12932764 1 17917418835149175197 13296908 3 18337107865215690533 13533116 47 18271807891966405395 14252887 29 18260838119863118483 14350558 41 18260553307338161415 15375358 24 18259981608815945947 15375462 189 18272928315024963382 15375462 6 18409727356903297901 16945 1 18270381876355088068 17804303 29 18266182716804785359 17834074 16 18409450263019978395 19049666 15 18266732485393006633 19107657 46 18335703887957665039 20281407 28 18335708247396553513 20442098 301 18342170077090932151 20645477 70 18342170025714744863 21501502 16 18338517417610947305 21730867 7 18342459261433290034 23184049 29 18191861215371734354 23557571 272 17385718071641512469 23559900 14 18334852784121026116 2871803 45 18334294257883790231 31174 14 18343860026394109113 33824 294 18410853295486107491 474229 33 18335983185744178554 5902787 121 17973715879686806202 7364860 26 18412544275971871078 81228 2 17968099681787770805 9709674 26 18335422331323854235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 301.47 7 2.51 0.85 5.26 1.29 0.04 1.31 0.8 -1.28 0.17 -0.29 -0.14 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 634.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 3 8 11 14 12 4 7 5 10 2 13 1 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.54 14 0.28 15 0.04 16 0.43 17 0.59 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 0.31 6 -0.71 7 -0.57 8 -0.85 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 1 9 donor 3 5 7 15 cation 3 6 7 16 cation 3 8 9 17 cation 5 1 10 11 12 13 rings 5 5 6 7 15 16 rings 17 4 4 0 0 0 0 0 1 1