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0.0883 0.6826 0.1121 -0.0619 0.2163 -0.0382 -0.1253 1.0875 -1.0854 0.6566 -1.5161 -0.6452 -1.1051 0.0003 -1.6044 1.3564 -1.5971 -0.4785 -0.229 -1.3484 -1.5739 -0.3374 2.2486 2.3741 -1.0181 -1.2993 2.6498 1.3055 1.6854 0.0706 0.1772 -0.1308 2.1041 -1.7742 1.344 -2.5332 -1.5338 -1.8628 -0.2756 -0.0635 -0.8405 0.9704 -1.5551 -2.145 -2.135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 035F8B8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.388 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266742381862735450 10554248 39 18342731958035210845 10595046 47 18199185273537240565 10675989 125 18410012169222916441 10816530 23 17976537535275697081 10835480 77 18335979882803805089 11093857 5 17096941371787481539 11135609 127 18269545203978601577 11386260 185 18410004443030529181 12107183 9 18055647118391349129 12144600 37 18335987554333301491 12236239 1 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3004659 81 18131348588010258747 3103668 31 18045783386066674637 376196 1 17755861166641387120 3882209 13 17323773592362487515 397830 11 17897173627333120649 4073 2 18189335826658713627 4144715 1 18042132127900529961 44317340 157 18270118058611235441 44555599 121 18272377447764690257 46194498 28 18334007332678042108 58902169 19 18131343108132649327 6695519 79 17335360697082607818 9658208 31 17022906804318522043 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.3 18.96 5.17 1.22 38.71 5.38 -0.03 -3.48 6.73 -12.73 1.16 1.11 -0.23 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.194 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 36 25 12 48 65 22 10 23 11 70 53 26 24 5 52 27 9 40 60 42 29 18 30 39 6 34 55 28 59 72 67 13 58 32 51 21 47 3 8 7 57 35 4 19 62 37 66 14 45 64 15 63 16 69 20 61 49 68 43 50 2 17 31 56 54 44 41 46 71 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.36 10 0.59 11 0.37 12 0.37 13 0.41 14 0.27 15 0.27 17 0.31 18 0.41 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.84 30 0.28 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.81 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.07 8 -0.2 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 13 cation 3 5 6 10 cation 6 16 17 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 3 4 11 12 14 15 rings 6 5 6 10 13 16 17 rings 31 0 0 0 0 0 0 0 1 1