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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.9207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.067 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18202566202187179475 12559415 86 18186802461678889748 12559415 90 18273213114285587248 14251920 1 18408603669025899438 15061470 23 18342175596387521705 15219723 13 18187643570984544274 15343295 29 18410852149889940749 16728433 110 18059293266985872856 21057603 130 10303813178010839739 232437 2 18408322212336872726 24893992 56 9007060150790883470 3092352 35 18341048606297795535 3991529 128 15864068784402846683 57303763 39 11386374751280890969 57828716 42 9223228551267800693 9663363 56 15913329100013321306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 882.02 103.45 2.49 1.19 8.05 0.17 -0.32 13.02 -5.47 -1.88 0.45 -0.02 0.1 -5.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1808.726 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 506.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 26 4 31 39 23 11 27 12 25 3 42 36 37 38 46 19 17 22 30 18 35 40 24 32 15 44 33 21 5 8 34 28 43 20 47 2 29 13 6 45 10 14 9 7 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 54 1 -0.68 10 -0.14 11 0.34 12 0.34 17 -0.12 18 -0.12 19 0.49 2 -0.68 20 0.49 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.57 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 0.14 4 -0.57 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.14 6 0.14 63 0.15 64 0.15 71 0.4 72 0.4 73 0.15 74 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 -0.14 95 0.15 96 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 40 hydrophobe 3 5 13 14 hydrophobe 3 6 15 16 hydrophobe 6 5 7 9 11 17 19 rings 6 6 8 10 12 18 20 rings 44 2 2 0 9 9 0 0 1 78