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2.7338 -1.2547 1.8636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02A9124C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.0814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.136 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409168775860024962 10906281 52 16558757810491543003 1100329 8 18412821365692098770 11115154 58 17623819703609549959 11578080 2 18268163100529189204 12107183 9 18411412895976734224 12422481 6 17895185571927278845 12608794 3 18189873384438511298 12633257 1 18263064618356843648 12788726 201 17470190492593268119 12977781 61 17274279325561286399 13140716 1 18335416885294851450 133893 2 15794264244456819486 13583140 156 17630031905271157632 13782708 43 14418134019885114641 14020679 6 17749114387067624482 14295345 954 18334016129424964827 144659 39 17846221094044012855 14790565 3 18343018870308486753 14840074 17 17967247602893049612 15840311 113 18340491046005662405 15849732 13 18187366497905615111 16112460 7 18341611469227835835 20691752 17 17458890631327352250 21033648 29 18410290350280925608 22121540 332 17534878820167726277 23559900 14 18130784552005033506 249057 3 18342737378278832074 3493558 16 18123459746451751737 4340502 62 18343299245372545235 5104073 3 18190164858478297992 513532 50 17774732952423727436 57527358 35 18127686252512054248 5951187 136 17846226548410236288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 721.25 13.53 4.26 2.53 8.68 3.4 -3.09 -11 7.28 0.85 0.58 -0.85 -1.39 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1531.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 396.8 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 7 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings 37 9 9 0 2 1 1 0 1 4