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1.6389 -1.9378 2.6357 -0.9356 1.3508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396627500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.0686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18411710885377108582 10190108 129 18266478528376958169 11578080 2 17699843222954945336 12107698 1 17346885567917719979 12156800 1 17484843400024684692 12166972 35 18340212981053552347 12788726 201 17125340347998838209 131258 38 17986096629306942003 13383661 66 18270413697715498166 13782708 43 18336542737820059718 14068700 675 18341902895912783409 14279260 333 17988081068208467334 14955137 171 18260269680672519741 15238133 3 11743829296815758000 15721738 202 18336267924311114941 23559900 14 18186514437277784199 3737641 26 18264768766310906447 437795 51 18342738567762785108 469060 322 18042701515229446340 50150288 127 17199676160346640577 6823239 73 17894901971522089573 86090 222 18335128839076038147 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 12.96 4.77 2.74 7.79 0.04 0.97 8.77 -3.05 0.04 1.06 0.58 -2.41 2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1731.136 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 29 12 35 26 36 57 49 31 44 53 25 22 16 47 51 42 13 50 41 17 33 56 37 18 4 54 45 2 23 40 19 38 14 30 7 24 10 28 52 8 15 9 11 46 48 32 55 43 6 5 21 27 39 20 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 5 -0.57 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1