706 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 15 15 8 8 8 8 8 8 8 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 2 2 3 5 7 8 10 10 10 10 11 11 11 12 12 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 3 4 5 6 4 7 8 9 22 50 51 52 11 14 25 26 16 27 28 13 15 29 30 14 17 31 18 32 33 19 20 34 35 36 21 37 22 38 39 40 41 23 24 42 43 44 45 46 47 48 49 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 12 17 14 10 31 3 1 16 11 20 19 22 38 3 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 2.6343 4.6647 1.4256 3.9693 2.4891 2.6703 5.1546 6.0404 3.8006 -2.907 -1.5263 -3.4811 -3.6533 -2.7911 -3.533 -0.7131 -4.9328 -2.3785 0.4488 -1.3056 -2.4143 1.2862 -3.7325 -1.2153 -3.5089 -3.4134 -0.9877 -1.6442 -2.5353 -4.2753 -1.9157 -3.4666 -4.5137 -5.7533 -5.2571 -4.8219 -1.3969 0.8379 -1.9313 -0.5492 -1.9327 0.8627 2.268 -3.7528 -4.6194 -3.844 -0.2846 -1.1753 -1.2546 3.0382 5.5444 6.6124 -1.3772 0.5375 -0.3092 -0.4736 -2.0244 -2.3812 -0.4402 0.9489 1.6866 2.8989 3.3822 -0.3636 0.7325 1.7471 -1.7847 2.2685 0.6678 -2.0844 1.802 1.6617 -2.4478 0.6926 -2.6068 -2.7331 2.6337 3.7289 3.8113 4.1961 -0.226 -0.2599 1.7741 -2.4898 -1.9625 0.3001 1.6436 -0.0067 -1.9939 2.2686 2.3938 1.3549 0.8006 0.2137 1.0931 -3.5698 -2.593 -1.817 -2.6285 -2.0368 -3.7557 -2.8031 -0.0454 1.6344 -0.2394 0.6905 -0.1443 -0.361 -1.715 0.8761 1.8806 -0.0514 1.1191 -0.0099 -0.4678 2.1882 1.1573 0.9499 1.6098 -1.0904 0.3603 0.6946 -0.5939 -2.3353 -0.6015 -1.1442 -1.312 -1.4601 -0.8853 0.4967 0.3874 -1.1935 2.7285 2.9386 1.5992 2.4489 1.1674 0.9867 -0.0123 -0.4925 1.159 0.3096 -2.8587 -3.0628 -2.0832 -2.0282 -1.4148 -1.8355 -0.6803 -2.0629 -0.8939 -2.3037 -1.8486 -1.9475 2.6896 0.3548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -24.0895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17908145730259178190 11370993 144 17916600721214994376 11552529 35 18202562890798945257 11595378 159 18113616781353022866 12553582 1 18192731131011987119 12633257 1 17917162696506563857 13583140 156 16630805542957699754 13994607 96 16056599884702362601 14081887 123 18411699868089720240 19026451 147 17765147667809543815 21202864 24 18272371979273659940 339767 52 17894633660155761897 3459 110 18200301238694624312 581034 39 18058459866661575702 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.52 10.52 3.99 1.93 12.89 0.25 -0.04 -0.76 4.97 -3.27 -1.35 -0.72 -0.37 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 65 124 119 126 63 134 79 28 7 87 44 97 112 57 106 121 139 146 108 45 149 61 95 101 76 92 66 103 46 34 2 93 71 147 75 104 59 138 69 60 80 136 16 142 102 115 21 31 148 42 100 141 96 78 37 52 113 13 56 55 145 89 132 30 15 110 64 73 33 35 82 47 48 29 17 144 111 99 5 14 51 127 74 91 137 8 135 143 133 85 24 130 107 140 105 88 83 125 120 54 19 68 109 3 39 62 67 4 98 40 118 53 70 86 58 117 23 129 81 123 26 38 90 27 131 43 49 11 116 18 128 122 10 94 84 25 9 77 50 22 6 72 36 41 32 114 12 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.51 10 0.14 11 0.14 12 0.14 13 -0.28 14 -0.29 15 0.14 16 -0.28 17 0.14 18 -0.29 19 -0.29 2 1.51 20 0.14 21 -0.28 22 0.42 23 0.14 24 0.14 3 -0.55 31 0.15 37 0.15 38 0.15 4 -0.54 5 -0.77 50 0.5 51 0.5 52 0.5 6 -0.7 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 17 hydrophobe 1 20 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 21 23 24 hydrophobe 4 10 11 14 16 hydrophobe 4 12 13 15 18 hydrophobe 4 2 7 8 9 anion 24 0 0 0 2 0 2 0 1 1