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-0.5619 1.2284 1.4643 0.6717 -0.9973 0.8152 1.4366 -1.2023 -0.4616 2.2698 -2.2979 3.6068 -0.3608 -0.8535 0.7139 -1.6539 -0.0826 -1.3084 0.8999 1.0776 -0.5721 -1.7272 -2.1838 1.5318 1.2061 -0.4053 -0.1434 1.7245 1.8054 -3.8229 -2.4125 -2.7451 -0.2178 -1.659 -2.1014 -2.0478 0.7583 -0.6289 2.1062 -1.271 2.1238 0.8291 1.1402 1.6447 0.4058 2.102 -0.7118 1.73 -2.4478 -3.245 -2.0635 -0.3949 0.5726 4.1962 4.1336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBC0A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.1102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18408045117878898048 10290309 65 18341047398604324884 10581848 127 17983866579592799281 11513181 2 17338976561187370830 12422481 6 18335993034495319225 12677640 9 18056196019628362543 14040221 299 18200885066948412708 14394314 77 18413389856158834241 15274700 259 17751062645707928133 15297060 5 17917434245787512250 15320467 1 18338506568971742686 15444296 8 16370442246626904981 20764821 26 18266154262467270540 42626532 9 17330851119062110139 437795 96 17762324826044203918 4461854 278 18340216262123996346 44880168 125 17704069556536821614 463206 1 18194400232502087952 9961470 85 17694781822339023017 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 14.68 7.9 2.14 3.85 0.76 0.58 -0.07 12.83 -2.91 -5.05 2.19 -0.32 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.537 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.8 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 11 8 4 3 10 9 7 5 2 12 6 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 3 0 0 1 824