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0.7682 1.8176 0.8924 0.4424 -0.1773 3.9371 3.2084 1.4773 2.8319 2.7797 -2.6731 -1.8133 -3.0535 -2.1164 -1.6272 -0.8656 -1.2477 3.0641 1.5407 1.5108 4.8384 3.2793 4.4442 -3.6478 -2.6383 -3.2815 0.6618 -2.9527 -3.205 -2.3413 -2.0643 1.2584 -2.2801 -1.3108 0.9121 -1.5459 0.3052 0.8458 -0.8427 -1.4383 -0.2587 -0.1744 0.6634 0.772 0.4169 -0.9035 0.2514 -0.5211 1.2442 0.139 -2.1949 1.4121 -1.1029 1.9378 -2.5123 -0.2182 2.1182 0.3521 0.8916 1.608 -3.3632 0.2932 1.4085 0.8114 1.3695 0.2545 0.0373 -0.5801 0.281 -0.954 -0.0925 -0.7102 -1.12 1.1889 0.3277 -1.342 1.7544 0.6619 -0.9085 -3.0232 -2.494 -2.0824 0.9239 2.4821 1.5258 3.0089 1.8239 -2.9311 -2.5088 2.4987 2.4048 2.5642 1.5896 2.3299 1.9358 -2.9758 -4.3855 -3.4159 -0.1533 1.8421 1.7761 1.1686 0.8612 -0.8027 0.7615 0.0973 -1.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341AC4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.6571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18190175879270148411 10816530 90 18333732403215769950 10951579 204 17967535623659071573 11386260 185 18342183271383472564 11607047 191 17700398459749497472 11966995 178 18335141990824606299 1200032 147 14707507918527164254 13383668 40 18335690647301440008 13540713 4 18118135885470083954 14117953 113 18342463612990295342 14537116 161 18409451371010745527 14725015 67 18261384508728861458 15183329 4 18408891719908588209 15484559 13 18408889525392459306 20587220 17 18202279247107096900 21033648 29 17895190073353438721 21792934 111 18040983038499950633 21895439 516 18202288039606850111 3411729 13 18263638636362184128 350125 39 18186514381137338337 4066623 53 18410579444303519260 4073 2 17458064902722449267 4093350 32 18202560713545853528 552612 73 17677319529654665269 59682541 52 18060143149721607223 6086070 43 17916588786239325115 9831232 110 18342460305280148903 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.9 24.24 3.85 2.1 67.74 2.24 1.11 0.07 9.71 -7.98 -0.11 -4.27 -0.91 3.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1471.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 399.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 83 101 76 26 49 93 86 31 44 28 78 79 25 16 66 74 18 77 84 22 72 27 81 32 43 45 90 7 104 67 51 102 100 9 89 97 50 24 60 63 47 105 21 82 41 91 11 42 98 69 64 48 40 87 33 34 36 96 73 62 59 30 58 37 88 53 8 39 10 61 46 85 20 75 19 13 99 103 17 57 15 65 68 55 23 71 29 94 38 70 80 92 56 54 2 6 35 95 12 52 14 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 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 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings 37 3 3 0 0 0 0 0 1 3