60034050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 25 8 40 10 41 21 54 24 55 24 7 8 26 27 9 28 29 10 30 11 31 32 12 33 13 34 35 14 36 37 38 39 15 42 16 43 19 44 18 20 45 46 24 47 48 22 49 21 50 23 25 51 25 52 53 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 8 1 6 10 30 1 1 10 2 8 12 33 1 1 12 10 36 14 42 15 2 1 15 14 43 16 44 19 2 1 19 16 49 22 25 51 1 1 20 17 50 21 3 23 1 1 23 21 52 25 53 22 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7.2744 5.6587 -3.8406 -9.0084 -8.7423 6.2209 5.4983 6.4845 5.3642 5.2328 4.6861 4.3152 4.572 3.0067 2.153 0.8483 -6.7371 -7.4209 -0.0047 -5.7187 -4.413 -1.3137 -3.4881 -8.4442 -2.1834 5.6648 7.1868 4.5014 6.0564 7.0994 4.7927 6.3604 4.6932 3.6822 5.2486 4.7865 5.5613 3.9837 4.0802 8.0921 6.2347 2.5275 2.6167 0.4036 -6.2827 -7.4823 -7.9304 -6.6764 0.4797 -6.1221 -1.7839 -3.9166 -1.7443 -4.5264 -9.6799 -1.4821 -2.1175 0.499 0.329 2.0995 0.6393 1.8888 -0.4377 2.9444 -1.0673 4.2316 -1.6975 5.2934 -1.4709 -2.0977 -1.8058 0.7623 0.0732 -2.4377 -0.1398 -0.2716 -2.2225 -1.1714 0.9667 -1.3077 0.2063 0.9403 1.6213 2.3087 -0.008 2.5242 3.1902 -0.3268 3.996 4.6481 -2.4448 5.5822 4.9253 6.188 -1.0796 -1.7178 -0.7326 -2.8336 -1.0682 1.7085 1.038 -0.8356 -0.2006 -3.1718 -0.7704 -2.7999 -1.7704 -0.7174 1.0236 0.8868 0.3769 2.4719 0.173 2.4073 1.0024 -0.111 0.4077 0.9541 -0.6937 1.5951 -0.2192 0.5846 -1.302 0.3878 -0.5968 -0.7203 -0.4867 0.6931 -1.7051 -1.1271 -0.8275 -1.9141 -1.4971 1.3495 -1.2027 -0.952 -0.5389 0.7753 1.2529 1.7549 -1.5306 -1.0823 2.1954 0.1536 0.6249 -0.055 -1.6709 -2.1484 -0.9076 0.0382 3.1458 1.0292 -1.2493 -0.0591 -0.1707 -1.2437 0.352 1.4499 -2.348 -1.9194 -2.7094 -2.2993 -0.4052 0.6155 2.8548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03940C0200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.7876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.815 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13512321 179 18273218611843882104 13885169 86 18411979204093531382 15357212 105 18044099175418949308 16992779 147 18115866468417994012 1768 23 18271804661465144878 19302320 297 18411138030754322628 20691028 202 18200869690168374277 21585482 111 17344914019300117473 3711267 37 17703796903496750961 5911458 16 18201721764361699753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 29 4.67 1.92 49.21 7.6 -0.59 17.33 -16.87 -11.29 2.03 1.5 -0.66 -5.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.402 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 50 122 95 62 92 119 11 97 96 66 65 32 89 121 18 90 112 111 74 127 15 82 75 94 46 83 126 39 59 69 44 80 93 73 109 24 129 28 25 43 113 57 9 103 17 37 42 60 115 63 71 110 105 49 76 31 125 128 84 56 48 67 14 22 104 99 3 88 53 55 23 29 70 26 52 19 81 68 8 34 40 13 86 117 16 51 27 4 98 77 87 100 21 64 47 116 30 41 85 54 101 58 61 91 35 106 102 20 79 10 6 36 12 114 124 33 72 5 123 78 45 2 118 38 120 7 108 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.68 10 0.42 12 -0.29 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 0.06 19 -0.15 2 -0.68 20 -0.29 21 0.08 22 -0.15 23 -0.15 24 0.66 25 -0.15 3 -0.53 36 0.15 4 -0.65 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.5 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 4 6 7 9 11 hydrophobe 25 2 2 0 5 5 0 0 1 2