72200981 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 35 15 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 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 5 -1 6 -1 1 2 2 2 2 3 3 4 4 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 5 6 7 24 14 16 20 23 9 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 41 42 43 44 45 18 19 18 20 21 46 22 49 47 48 22 50 51 24 25 26 27 52 28 53 28 54 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 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 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 -6.4851 -1.6954 3.3759 -1.7108 -2.1272 -1.652 -0.3425 4.6234 3.6822 4.1252 2.3041 5.1115 1.4327 4.6063 0.0752 2.4713 0.1832 1.1042 2.9176 -1.2783 0.6295 1.9966 -2.7896 -2.9186 -3.7621 -4.0203 -4.8639 -4.993 4.7679 5.6053 3.5681 4.155 3.1537 3.9781 1.7918 2.4211 6.0853 5.2561 1.9347 1.2891 4.4988 5.3365 0.1833 -0.5382 -0.4611 0.7622 -1.4383 -1.8427 3.9728 -0.0761 2.3438 -3.7169 -4.1279 -5.6161 -1.4575 -1.1888 1.4415 1.6961 -2.6653 -0.4422 -1.0941 -2.6084 -3.6972 -1.1883 -3.682 -0.1443 -4.8322 1.2724 -4.846 2.3108 2.9891 2.1043 3.4022 2.7685 4.0806 4.2872 0.974 -0.376 1.5989 -1.1011 0.8739 -0.4762 -2.7441 -2.744 -3.5876 -4.6722 -1.0384 -1.0534 -2.737 -3.7592 -0.2701 -0.2999 -5.7898 -4.7394 1.4139 1.9919 -4.9879 -5.664 -3.9076 1.2513 2.5606 3.6727 3.6156 4.7781 5.1407 2.6534 -2.1528 1.3769 1.4458 -1.3922 1.0404 -0.5193 -1.5688 -2.7463 -0.6448 0.3408 -0.1827 0.0629 0.4822 0.5846 -0.0246 0.3501 0.66 0.4879 0.1111 0.6722 -0.2575 0.3089 -0.6342 -0.8183 -0.0805 -0.4069 0.7002 0.0473 1.1541 0.8277 1.4197 -0.129 -1.2682 -0.0115 0.5445 -1.0154 0.276 1.5699 0.0977 1.6608 0.156 -1.1075 -0.7332 0.7372 1.7401 0.2697 0.4904 1.2534 1.3761 0.0499 -0.3999 -1.0775 -1.3933 0.9548 -0.2015 1.7565 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044DB31500000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.3994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.954 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11059048 146 17977952607236360726 11135926 11 18192702570013128164 12107183 9 18268443347636520225 12422481 6 18057614152787664961 12925494 130 18195525883791392561 13383661 66 17628655067901062630 13551218 46 18340490058031510585 1361 2 18337955687586559194 14784336 7 17772456031773478251 15320467 1 18410013277440620578 16067690 210 15698002924668119922 161222 619 18264788699075117235 1813 80 17967813855713978836 19319366 153 18053951933017070737 19930381 70 18337107865289972426 20764821 26 18048313637690034914 20775530 9 18269546149197843636 325973 47 17906166605376838970 3737641 26 18340485548447516992 44880168 125 17130420178319870438 463206 1 18268989963617518616 5309563 4 18337394820755592634 56633871 153 18343017791849578575 6422251 121 18189335667322963291 6433294 58 18052250696945183618 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 556.67 11.59 7.14 1.31 7.36 3.57 -0.65 4.34 4.98 -7.75 -0.27 1.16 0.29 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1113.606 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.2 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 4 185 78 59 152 43 137 166 135 162 155 148 126 181 70 179 161 51 178 103 183 48 44 167 132 75 105 38 72 129 117 176 122 139 121 150 26 91 32 83 118 74 80 101 160 84 2 39 130 64 93 57 1 7 128 170 116 56 108 67 31 106 61 73 107 163 169 171 87 69 20 124 19 94 76 104 85 13 131 36 142 157 37 52 125 141 6 42 71 62 50 115 182 140 113 173 168 46 156 77 145 112 60 8 90 68 123 184 5 154 49 102 63 27 92 15 136 111 40 47 159 86 14 133 144 16 65 58 99 110 25 180 55 53 177 174 22 97 66 17 153 28 33 151 120 45 21 18 134 165 164 81 9 114 100 29 175 11 149 30 127 3 172 41 10 79 23 89 82 35 138 146 147 109 143 95 12 54 88 24 158 96 98 119 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.11 14 0.28 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 1.24 20 0.42 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.36 4 -0.36 46 0.15 49 0.15 5 -1.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -1.03 7 -1.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 hydrophobe 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 10 12 hydrophobe 3 9 11 13 hydrophobe 4 2 5 6 7 anion 6 16 17 18 19 21 22 rings 6 23 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 1