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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04197DEF00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.2026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.014 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18341891888207509415 10411042 1 18194116319160625586 10580692 12 18341330012021935015 11115154 58 18202285775984407616 11607047 191 17343202320710237584 12013929 29 18342181064002975241 12082328 90 18411134707040699959 12144600 37 18336267937860811227 12664476 115 17676202481285113948 13165053 371 18272360985286985200 13383665 225 17315650748611683502 14040222 275 18188508886144252908 14294032 229 17058946450435516417 15183329 4 18341321228655650319 15320295 44 18342735269349585383 15328829 1 17775000146576786427 15439362 3 18264204885235486628 15840311 113 18333449850935270749 19841028 212 18270961229248607594 21033648 29 17386566998467172306 21647283 7 18410857638673976961 23522609 53 17987818409277498969 249057 25 17988935443801747409 2747138 104 17167583800466817661 335507 130 18343580755342536455 397830 11 17677620928926691771 4073 2 18188770694682713891 4098825 35 18410852157725722145 4149490 64 18335697299546574402 44317340 157 18339359768177325002 4625314 4 18335136484814260943 4918590 53 18260554463206565281 6523845 18 16660354875131464650 9831232 110 18129387012064007743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 748.35 32.04 5.21 1.13 51.61 4.7 0.15 0.93 0.62 -9.77 0.75 0.06 0.22 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1597.687 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 414.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 7 20 57 45 53 49 26 25 19 33 43 11 60 50 39 28 32 35 18 54 23 36 29 42 59 21 31 58 22 9 14 27 52 40 13 17 34 12 46 3 48 16 37 15 24 10 4 2 55 38 6 30 41 47 51 5 56 44 8 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.28 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.08 35 0.28 36 0.28 38 0.28 39 0.28 4 -0.36 5 -0.36 51 0.4 52 0.15 53 0.15 6 -0.81 62 0.15 63 0.15 64 0.15 7 -0.87 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 4 7 9 10 18 cation 6 1 8 23 24 26 27 rings 6 17 20 21 28 29 31 rings 6 22 25 30 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 39 0 0 0 0 0 0 0 1 4