13718584 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 11 14 5 6 9 7 8 28 7 20 21 8 22 23 24 25 26 27 10 11 14 15 12 13 16 14 17 29 30 31 18 32 19 33 19 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 0.45 -2.0876 1.9956 4.6754 2.8779 2.6765 3.9418 3.7459 0.642 -0.0076 -0.1258 -1.5958 -2.2589 -1.4992 0.6705 -2.3305 -3.6586 -3.7242 -4.3876 3.3645 2.3122 1.9727 3.1364 3.4773 4.6504 4.3109 3.2774 5.3538 0.6489 1.7092 0.1679 -1.8367 -4.1993 -4.2919 -5.4727 1.9687 -2.7238 -0.2271 0.7316 -0.7904 0.3489 0.2326 1.3402 -0.3966 -1.5759 0.885 0.8312 -0.391 -1.6479 -2.919 2.0219 -0.4287 1.9822 0.7581 -1.6935 -1.0789 0.8579 -0.4608 1.0725 -0.2339 1.6873 2.2237 1.4303 -3.4126 -2.8513 -3.5664 2.9898 -1.3712 2.9063 0.7274 0.0183 -0.1005 -0.1248 0.1282 0.8981 -1.2853 1.2947 -0.8276 -0.0885 -0.1175 -0.0093 0.036 0.0062 -0.0721 -0.1965 0.1105 0.0507 0.1546 0.1248 0.5103 1.7925 -1.9549 -1.8659 1.8265 1.9878 -1.6995 -0.3765 0.4301 0.7802 -0.5289 -0.9238 0.1351 0.0287 0.2123 0.1592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D1543800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.5105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260826046256498355 10319926 262 18127671916470305800 10411042 1 17330555857261452278 10493431 412 18341620282975721049 10616163 171 18409451418144979219 10646746 165 18342455954545985432 10759866 29 18186526518451127212 10967382 1 18339082592731721013 11132069 177 18410573976561529541 11543360 7 15410883063961041533 12173636 292 18411696625246720764 12236239 1 17894911850015136796 12251169 10 18260825986406511544 12390115 104 18129679499510756297 12403814 3 17748823012534063925 12592029 89 18335991882741769051 12788726 201 17754746253382544554 13140716 1 18195531617535510603 13380535 76 18410012105040804755 13538477 17 18261391195618264558 13583140 156 17022619784381028969 14787075 74 17917136299674342553 14790565 3 18339940254894452089 15042514 8 18265900340012179547 15196674 1 18411137992062511635 15375358 24 18131633387159306948 15536298 74 18198906911568177639 15669948 3 18411135882885617694 16752209 62 18340204219035750182 16945 1 18411985771441353007 1813 80 16951685784612303946 18186145 218 18058460819579753756 20510252 161 18272937089759421433 20715895 44 17683509655407509933 21267235 1 18335993020623473322 21524375 3 18335701619929797379 2334 1 17907579486497655751 23366157 5 17971760973371194706 23402539 116 18343011207627829716 23463225 33 18261671467640096538 23557571 272 18129951194688333870 23559900 14 18272661130158632644 2748010 2 18122352276782001495 3091708 16 9195220682641351275 335352 9 18194683661810075406 350125 39 17978797813486614844 474 4 17169559716945523924 495365 180 17274815827670333854 5104073 3 18121508960338528545 53812653 166 18272082764950543705 58051976 378 18340486656169544365 633830 44 18129945568028066253 7064713 232 18338791222024273240 7097593 13 17969767610693388514 7364860 26 18054789486041382718 77492 1 17822289128322348734 9709674 26 18342745112945181118 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.31 7.87 2.57 0.87 2.02 1.37 -0.02 -3.63 -0.8 -1.11 0.17 0.87 -0.09 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 803.575 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.12 11 0.47 12 0.09 13 0.09 14 0.47 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 28 0.36 3 -0.84 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.9 5 0.37 6 0.37 7 0.27 8 0.27 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 12 13 16 17 18 19 rings 6 3 4 5 6 7 8 rings 6 9 10 11 12 13 14 rings 19 0 0 0 0 0 0 0 1 3