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-0.0159 2.2078 1.7897 0.9972 -2.9726 1.3432 -1.1559 1.1671 -1.2912 0.2937 -0.7014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A191DE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.4106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.078 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339924939288832088 10165383 225 18340491041605811033 10411042 1 18122907800969706635 105312 117 18262513672315152372 10835480 77 18201994435700407184 1100329 8 18049720711530752034 11101153 10 18117845632118283684 11796584 16 18341614764459651738 11809386 21 18334006207887344626 12107183 9 18120085088427815674 12293681 160 17630318632808768705 12643181 29 18340206268663552174 12760667 363 18270119161505999603 12788726 201 18262787592238966579 14347332 77 18339359789952965318 14508225 48 18194108836577788965 14713325 29 18408602569841507611 14790565 3 17836934399375928769 14856354 85 16299255435200797008 14866123 147 18411703197063869187 15042514 8 18337396066644242147 15131766 46 15288495428351439127 15230672 131 18191307070977716642 15439362 3 17981326681492748596 15927050 60 18269273470024537567 16087824 20 18411135828533046757 17844677 252 18339085999189581904 19301676 85 17480035094344277782 19301679 30 18193851550625703163 21033648 29 18266727001031811840 21236236 1 18342457045536087929 21307412 95 17843143411106711838 21703447 108 18123456431322204960 23559900 14 18198614639375780096 244849 19 17345450730586034496 25019877 29 18201445740505324365 255183 313 18269855180816484473 283562 15 18337665421112856875 3103668 31 18334845161556142735 4073 2 18342176666261321592 4214541 1 18413390947596920072 4409770 3 18410570700335166403 5104073 3 18202282529163055954 513202 73 18263094351988653787 5385378 56 18050577248141519145 5969126 39 18200867500183881927 59755656 520 18338514131961076404 6669772 16 18055638317602523863 6677587 24 15656561064997528431 6698420 124 17986683566694968729 7164475 11 18265335195219239164 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.69 14.88 5.28 1.13 29.59 1.5 0.39 -1.16 -0.99 -12.96 0.58 -1.09 -0.5 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1150.295 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 24 12 17 22 23 16 14 13 19 7 25 15 11 6 20 8 21 1 10 9 18 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.23 11 -0.15 12 0.12 13 0.08 14 0.04 15 0.28 18 -0.15 2 -0.68 20 0.28 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 -0.57 30 0.15 31 0.15 39 0.15 4 0.05 44 0.37 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.55 7 -0.9 8 0.26 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 14 cation 3 8 16 17 hydrophobe 5 4 5 9 10 14 rings 6 23 24 25 26 27 28 rings 6 9 10 11 12 13 18 rings 28 1 0 1 0 0 0 0 1 5