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-2.9311 -1.4892 -2.1295 1.43 -0.1452 0.0025 2.4517 2.4741 3.4508 4.1508 -0.8634 -3.4358 -2.6144 -1.75 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011DE08D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.8547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18412826919227314903 11181472 205 18341335504753052025 12522641 33 18336550499875477004 12539765 74 18262808496841698220 13782708 43 16773216501802909111 14118638 360 18338793533106860559 15001296 14 18334569136096910371 15064981 113 17273970256343007421 15064986 266 18413112780156717671 15183329 4 18340484449093995491 15276724 80 18261670385678272781 15347591 1 18410294735337701675 15444296 9 17967526896570362564 1577012 14 18272646849482556897 17899979 129 18408042909922796962 19315958 150 18333453132042760797 21781055 127 17131283346681999281 23522609 53 18128838394543248465 3004659 81 18342174423565855883 3383291 50 18201990016384962911 3411729 13 18335138713796402720 394071 54 17530963604936779357 4073 2 18260550069091400979 4197921 191 18411414008653267169 9831232 110 17916022361183101415 99344 41 18339361967855020308 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 846.35 28.63 5.76 1.92 25.04 0.73 0.4 -18.88 -8.81 -10.57 -0.82 -1.84 1.24 -4.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1808.453 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 477.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 115 48 95 106 121 90 126 35 62 103 30 113 36 124 93 21 44 119 47 117 88 66 108 68 26 109 63 76 111 116 45 86 71 19 125 9 81 98 65 56 32 34 27 55 24 114 107 42 102 83 46 97 100 122 85 20 11 112 96 39 25 18 74 104 33 123 82 61 84 70 6 99 69 92 43 29 58 49 41 31 94 91 118 15 60 17 120 64 53 110 87 75 79 38 73 23 5 16 89 52 40 67 77 51 22 78 80 57 13 59 101 72 4 105 2 7 12 8 14 10 3 50 54 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 -0.49 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 -0.15 25 -0.24 26 -0.15 27 -0.14 28 -0.14 29 0.71 3 -0.36 30 -0.14 31 0.08 32 -0.15 33 0.32 34 -0.15 35 0.14 36 0.14 37 0.08 38 -0.15 39 0.14 4 -0.57 40 0.18 41 0.66 42 0.28 43 0.28 5 -0.36 59 0.37 6 -0.65 60 0.15 63 0.15 64 0.15 7 -0.57 74 0.15 78 0.5 8 -0.57 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 6 7 41 anion 5 2 8 19 20 21 rings 5 9 23 24 25 26 rings 6 11 12 13 14 15 16 rings 6 22 31 32 37 38 40 rings 6 23 24 27 28 30 34 rings 43 0 0 0 0 0 0 0 1 3