70627979 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 56 57 58 59 60 61 62 63 64 65 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 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 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 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 37 9 38 15 53 27 65 27 7 8 11 28 9 12 29 10 30 10 31 32 33 14 34 35 13 36 15 39 18 40 16 41 17 19 42 20 43 44 21 45 46 47 48 22 49 50 23 51 52 24 54 55 25 56 57 26 58 59 27 60 61 62 63 64 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 2 1 1 1 2 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 1 1 1 6 7 11 8 28 2 1 7 6 12 9 29 2 1 8 1 10 6 30 2 1 9 2 7 10 31 1 1 15 3 13 16 41 3 1 16 15 17 19 42 3 1 12 7 36 13 39 15 2 1 14 11 40 18 21 45 1 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 56 57 58 59 60 61 62 63 64 65 4.3578 4.581 -0.3042 -2.6119 -0.3949 2.3933 2.5315 3.8486 3.8036 4.6005 1.4772 1.3413 0.632 1.3271 -0.5816 -1.8516 -2.3094 0.4485 -3.027 -3.4095 -0.561 -3.8007 -0.4094 -4.3979 -1.4495 -4.8355 -1.3983 2.0071 2.7105 3.977 3.5801 5.6472 4.5719 0.4873 1.8325 1.0382 5.287 5.3808 0.9448 2.0231 -0.8169 -1.6091 -2.6444 -1.4559 0.4594 -3.3918 -2.7336 -3.8625 -4.3119 -3.0687 -1.5563 -0.5452 0.4878 -2.921 -4.5302 -0.4827 0.5955 -5.2591 -3.6636 -1.3036 -2.4486 -3.9892 -5.6035 -5.2524 -2.5782 0.615 -2.1246 -4.5301 1.5135 1.2453 0.6055 -0.9021 1.0373 -1.0031 0.2893 0.9274 -1.5041 -2.521 2.3781 -3.171 -3.1216 -1.6942 3.2557 -3.8848 -1.6635 2.906 -0.2443 3.7196 0.5863 3.3821 1.959 1.9441 1.1042 -1.4253 2.1215 -1.1158 0.0989 0.8905 0.491 0.4065 -1.0828 0.8972 -2.138 -2.9402 2.7479 -2.6617 -3.6539 -1.1865 -1.1225 4.2797 -3.3723 -4.8987 -3.9992 -2.1673 -2.2113 3.0997 1.8406 -4.5354 0.2687 -0.3173 4.7894 3.5548 0.0643 0.7266 4.0227 3.5821 2.5166 1.8737 2.5401 0.5861 1.8495 -0.3515 -1.0125 -2.9053 -2.5053 0.3839 0.1105 0.5895 -0.7517 -0.5109 1.559 -0.5617 -0.0477 1.9229 -0.667 0.2212 0.5934 1.4149 -0.41 1.6593 0.3606 2.0847 -0.9321 0.9479 -2.0045 1.4355 -2.4728 -0.5173 1.0613 0.5105 -1.8192 -0.2525 -1.4277 1.3823 2.4587 -1.5169 1.8989 -0.9045 0.907 2.6737 -1.6107 1.1525 -0.3183 0.9749 1.7786 -1.3066 -0.701 0.2861 1.2986 2.5461 0.7807 0.1185 -1.577 2.4927 2.9008 -0.6997 -1.3419 0.5156 0.1478 -2.8808 -1.5994 1.8492 2.2109 0.6069 -3.2235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B28B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5073 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.107 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 17480073735757947964 13402501 40 18338805503106770945 20587220 17 17700408080038370529 20764821 26 18267004090576815791 238 59 17760060953319523309 25223398 141 18043541512538750716 25265897 201 17129336167133970255 35225 105 17027359740369334333 3524813 1 18336271120030118083 4409770 3 18337662023882961090 5283178 26 18410296913054516421 6287921 2 17330275481579396510 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.3 8.2 5.76 2.38 1.58 1.66 1.13 1.45 -3.52 -3.51 1.96 -1.46 -2.26 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1024.133 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 14 128 89 54 110 39 49 114 86 37 120 61 77 96 48 27 92 119 94 38 16 123 99 33 8 70 105 76 129 58 56 106 17 12 24 115 104 66 55 62 25 100 2 88 121 34 43 122 79 84 47 80 5 130 26 97 28 117 107 74 131 7 21 111 103 81 65 109 90 18 42 22 63 69 53 4 83 118 112 31 125 126 68 13 36 50 73 11 44 85 35 41 124 102 46 23 98 113 91 127 3 51 93 60 57 75 6 40 108 52 72 101 95 32 10 20 59 45 87 19 29 15 67 71 9 78 116 64 82 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 18 -0.29 2 -0.68 21 0.14 25 0.06 27 0.66 3 -0.68 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.65 40 0.15 45 0.15 5 -0.57 53 0.4 65 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 27 anion 4 18 21 23 25 hydrophobe 5 16 17 20 22 24 hydrophobe 5 6 7 8 9 10 rings 27 6 4 2 2 2 0 0 1 1