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0.4164 -2.1804 -0.6931 -0.0388 -0.1186 1.0345 1.1637 0.8382 -0.182 1.6324 0.6944 -0.3718 0.0605 1.587 -1.0858 2.8066 0.4735 -1.2221 -1.8683 0.0589 -0.3106 -2.3503 -2.2299 -1.1475 0.8813 1.8224 1.5078 0.1509 -2.0435 -3.3859 -3.1336 -2.5682 -0.4118 2.6409 1.583 2.327 -0.5108 -1.9775 -2.9974 -2.5548 -0.2637 0.3139 1.6972 -1.2858 0.8739 2.0032 1.3456 -0.1369 0.3481 1.4248 -0.1511 0.8604 -0.5064 -1.247 -2.0663 3.2155 3.3439 3.0551 3.5729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041521D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.7817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.054 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18341604984238740024 10815517 723 18339637850852733966 12106331 60 18190743038523030338 13947930 73 17896902017184613099 14395042 24 18343297077353401755 15264996 151 18118671356285593604 15320467 1 18340774835553144277 15776043 110 18188202110170161050 15781502 589 17687459070998550529 16112460 7 18409727391721933174 19311894 1 18411973672339749750 20764821 26 17763191636496544957 392239 28 18341604932603998822 4403749 210 18048017594806923920 463206 1 18196943377148669241 50150288 127 16836333004226610249 50677037 204 18267845294782785722 56638632 33 18200305662236931505 9896288 288 17979072679062739976 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 14.04 8.08 2.15 9.19 3.78 0.36 -3.5 9.24 -1.88 -1.01 -1.23 -2.08 -3.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 8 4 5 2 7 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 0 3 0 1 824