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-2.0785 -2.5242 0.7438 2.3269 -1.7678 -1.4859 1.7308 1.6761 1.9626 2.5119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 032E284000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.2485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17977958890378284941 104564 63 18335990864497033045 10688039 33 18041840739685541191 1100329 8 17687173202085900626 11578080 2 18200887175112118338 11646440 116 18188496907739550939 12293681 4 17912081651716596136 12422481 6 18266485160418308793 12553582 1 18194405721369922750 12788726 201 18261685877234288528 13004483 165 18265334087344465065 13134695 92 17903918099839356575 13140716 1 18193550083003035986 13149001 5 17910126711083529238 133893 2 16516265057653916588 13583140 156 17846206766038336192 13692114 37 18195817267711257521 13965767 371 17698202553806206483 14028597 1 17603576439782982179 14178342 30 18336818720139642964 14787075 74 18127388108720178573 14790565 3 17111290170139284229 14840074 17 18195814200450324622 14955137 171 17616277091621277150 17980427 23 17272578484742973311 19319366 153 14884586052127027326 20600515 1 17531528809832199551 21033648 144 18264187159726517676 21041028 32 18335707195219496783 21344244 78 18121800558447920507 22182313 1 18271529710839428854 229495 10 17775282750902802102 23419403 2 15908223126980382351 23558518 356 18335140869078597022 23559900 14 18125996075855289230 23845131 108 17977387127837865505 244849 19 17630904715413062062 24893989 43 13716812683729285200 3380486 145 18268984470401988951 3383291 50 16822777739111590747 345986 75 17897422068957072907 350125 39 18339361976402633164 4340502 62 18195811761146965721 469060 322 16877943811125896175 474 4 17983845688771545988 5104073 3 18263624235758541848 5283268 108 18335713783245700019 56638632 10 17414698067546096064 6004065 56 18122055679384457103 653340 110 18411421683136826211 81228 2 18186809066811095807 9709674 26 18199459987829343278 9777508 108 18266744580305567001 9981440 41 17771024347090349376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.25 9.64 4.58 1.52 5.41 2.65 0.03 -2.34 4.56 -5.81 0.09 -0.56 -0.13 1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.633 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.4 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 7 13 29 17 22 19 31 23 27 9 6 26 11 20 8 10 5 28 18 30 12 14 21 16 15 24 4 25 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.57 11 0.41 12 0.58 13 -0.29 14 -0.29 15 0.44 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.19 28 0.28 3 -0.36 39 0.15 4 -0.81 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.33 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 6 7 8 9 rings 6 16 18 19 22 23 24 rings 6 17 20 21 25 26 27 rings 28 2 1 1 1 1 0 0 1 2