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-0.7631 -2.4042 2.0174 1.6221 -2.0526 1.9996 1.9381 0.4092 -1.1767 1.3772 -0.3481 1.6564 -0.0355 0.1739 0.3586 0.0307 0.4552 1.6853 -1.6358 -0.1231 1.4793 0.4404 -1.0643 -0.0565 -1.7528 -0.5056 -3.2549 -2.5716 -2.3983 -2.9097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0434F01A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.8859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967818228385636483 10280341 67 18198334255923071960 10554248 39 18059852814428449070 10835480 77 18342460347970442787 11409948 41 16128113135692965956 11456790 92 13912326763938615581 117089 54 9727362354453654716 11828042 226 18058451070800993473 12013929 29 17910678657827227217 12661589 4 11455889131567580820 13668630 136 12463567374642760803 13685833 64 8934997070708587890 14117953 113 18341059584097151644 14216079 64 9223228538282763081 14598715 104 17967526844898554349 14617042 71 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44249763 50 18259985977162098887 465052 167 11674871213578207154 504579 68 16630807720606247961 5104073 3 13696173811424884899 54039377 194 8862951593464278088 59682541 52 16702032941819661998 6327066 14 18272089448368191826 636775 8 10665487610825251008 6898599 12 18202001079518967975 7970288 3 9871749078930363920 999808 66 10303808809269586829 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.33 27.43 3.69 1.45 18.11 0.96 0.63 28.79 -0.04 -4.52 1.21 0.38 0.32 2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 24 101 9 38 83 27 25 114 66 113 11 99 89 6 62 82 56 86 44 34 115 32 68 55 18 61 117 26 106 64 20 21 105 40 69 91 8 59 51 29 14 104 35 37 71 78 96 110 57 80 48 81 107 47 45 116 98 3 58 97 63 22 43 90 88 108 4 33 77 111 85 95 23 72 109 30 73 5 12 103 28 31 79 92 50 46 70 52 67 13 112 87 15 102 7 94 17 60 54 16 93 19 49 39 36 84 10 41 74 76 75 42 53 100 65 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.16 10 0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.14 16 -0.06 17 0.47 18 -0.15 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.18 23 -0.14 25 -0.29 27 -0.29 28 0.14 29 0.14 3 -0.53 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 5 0.09 50 0.15 57 0.45 6 0.08 7 0.03 8 0.08 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 26 hydrophobe 1 28 hydrophobe 1 29 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 8 11 12 14 rings 6 7 13 18 19 20 21 rings 29 0 0 0 3 0 3 0 1 5