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2.478 -1.7 0.614 -1.5861 2.6092 -1.2776 2.8845 0.9453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040DE4D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.8142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18199190770958372485 10050765 1 18410011057137927997 10675989 125 17835525190963677644 11578080 2 10303819812712302529 117089 54 18336834070206332770 12608794 3 17775278409123591063 13140716 1 18413109476978960781 13540713 4 18043228302032969901 13692115 27 18411139121349072070 14068700 675 18334853939942450179 14725015 67 18409165524369822099 15001296 14 18336832979753326124 19311894 1 18193839240979582673 21033648 29 17488723585460134266 21703447 108 18336826510619760465 22223350 30 18339921515661859552 22311459 1 18412830204735547607 23559900 14 17386286622807592639 2747138 104 18411984684504157506 32027 91 18261389013976248187 70251023 43 18337114565696962489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 803.05 15.96 7.84 1.98 3.97 9.22 0.12 -22.36 4.39 -1.45 1.97 1.42 -1.17 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1735.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 73 16 63 61 50 28 67 64 38 59 58 23 46 57 66 42 35 53 60 70 13 20 48 72 52 44 71 22 55 14 24 30 39 54 34 43 65 37 51 21 62 25 29 49 33 68 56 41 26 17 12 2 9 36 4 15 45 19 31 27 18 11 32 6 47 7 69 40 8 5 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.19 11 0.28 12 0.26 14 -0.33 15 0.56 16 -0.2 17 0.18 18 -0.09 19 -0.05 2 -0.56 20 0.05 23 0.05 24 0.72 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 -0.15 5 -0.57 6 0.05 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 17 21 22 hydrophobe 5 6 14 16 18 19 rings 6 2 8 9 11 13 15 rings 6 20 25 26 30 31 34 rings 6 23 27 28 32 33 36 rings 6 35 37 38 39 40 41 rings 41 3 2 1 0 0 0 0 1 2