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-3.6568 1.3559 -4.2734 2.685 -0.729 0.9688 0.3811 1.2287 0.6845 1.1745 1.2461 0.5163 -1.1055 1.9417 2.5876 -2.4252 -0.9986 1.3395 1.7902 2.4902 1.0171 -0.954 -2.0372 -1.188 -1.0519 -2.6847 -2.9183 1.1267 1.5733 2.6282 -2.9533 -3.8397 -2.7069 3.8401 3.0423 3.8731 -1.8161 -0.6917 -4.0207 4.0778 -4.2468 1.103 -5.3464 3.459 -1.7496 -1.387 0.582 2.0824 1.4851 0.3669 2.1623 0.5079 0.2588 1.871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 16128386948031723572 10985338 15 18272098222369530399 11578080 2 17202773742332102862 12422481 6 17604695673626364748 12655364 74 16760267793406909440 13782708 43 12973875992639325120 14395042 24 18045506572443153363 15968369 153 18194133030308623307 21814621 53 17987813903666731785 22149856 69 18187942634078795617 27425 322 18201993326532824989 513532 50 18341344305635861430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 861.21 15.32 3.83 3.81 16.47 3.05 -1.22 -4.06 10.97 1.04 -0.95 -5.88 -1.44 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1870.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 95 20 86 44 26 94 46 45 78 84 80 19 5 29 61 66 56 75 58 77 72 92 69 65 57 68 43 38 96 8 37 79 83 59 70 60 93 52 53 67 55 34 15 82 71 48 21 2 41 90 54 16 91 11 73 49 27 22 10 39 64 87 9 50 42 23 85 88 32 30 17 12 89 18 28 76 4 63 35 7 13 33 74 62 31 6 51 36 81 47 24 25 14 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings 44 3 3 0 0 0 0 0 1 1