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3.6309 -2.4751 0.6329 -2.0867 1.0154 -0.3423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.6798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17532362080864106853 10169797 241 18187365488445817939 11093857 51 17312827073844519810 11578080 2 16986011669140468946 117089 54 18055924190610655830 12107698 1 18413106156314827685 12156800 1 7837893696100187204 12166972 35 17632580443821175382 13383661 66 17416139287009299302 13533116 47 18342736364281337741 13782708 43 16916774211418299735 14068700 675 17346601833614293726 14787075 74 17896043156631697206 15001296 14 18192976318311362503 15219648 60 17530962505557086258 15324884 4 17755603859793680922 15721738 202 18131351903925022923 17909252 39 18410011031203937851 19311894 1 17983582896718288040 20775438 99 18124295349751335407 23559900 14 18040721410989179445 25223398 141 16271658767322417923 35225 105 16370721577702843008 42767 28 18260823787937130909 46194498 28 18273492386312905076 513532 50 18260539065363725674 57527295 17 18191313676230469722 5776283 40 18264778834368506260 6086070 43 18200590294410126413 70251023 43 18343587338941656600 86090 222 18041271158107676609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 799.47 14.53 4.09 2.86 20.67 3.06 -2.19 -7.88 9.2 -4.1 -0.87 -0.55 -1.03 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1730.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 62 34 30 32 68 65 71 44 9 53 55 61 67 70 21 25 49 26 84 20 82 35 28 17 76 60 23 18 72 3 52 81 33 56 22 78 8 45 80 4 58 11 42 77 7 48 64 5 79 83 16 41 13 14 24 10 39 38 59 2 15 46 19 12 27 37 36 73 75 69 47 51 66 40 50 6 54 57 63 74 29 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 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 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 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