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-0.3915 0.7675 0.7413 -0.9266 -1.7378 -1.712 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8B2000000017 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18202570587333354228 11456790 92 18114469955099953354 12422481 6 17971450010024164484 12522641 24 18343302578763071680 13383668 251 18186798119498900399 13383668 362 18188499089208345035 13617811 41 14620800405162814738 14040221 304 12463277081940008090 15406563 5 18060415786257315520 15840311 113 18272089400453417699 21792934 111 18259702290181830503 4112364 45 17988923379549926444 5104073 3 18263385688763994603 9962374 69 18259987081011086695 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.21 32.47 4.73 2.52 99.47 3.7 -0.06 -4.37 -20.47 -14.39 -1.63 -2.74 1.11 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1796.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 481.8 Conformer RMSD 7 2011.06.29 1.4 Diverse Conformer ID List 6 2012.02.08 23 64 10 71 62 12 54 105 24 110 77 63 16 75 41 72 48 101 46 79 69 81 90 73 7 39 109 59 74 104 49 67 61 36 70 33 20 19 80 89 4 51 85 83 100 15 47 29 95 9 96 84 2 103 60 40 26 52 35 58 31 87 27 28 44 92 8 82 106 25 32 5 50 13 1 57 99 21 18 97 66 34 14 91 86 45 55 56 17 65 6 22 37 88 43 93 38 107 102 30 53 3 76 94 42 98 78 11 68 108 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.09 32 -0.15 33 -0.15 34 0.63 35 0.14 36 0.04 37 0.56 38 -0.15 4 -0.02 40 -0.15 41 0.16 42 0.87 43 0.28 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 70 0.15 74 0.15 8 -0.43 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 33 35 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 44 1 1 0 0 0 0 0 1 2