6827886 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 35 16 8 8 7 7 7 7 7 7 6 6 6 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 19 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 33 34 34 35 33 13 15 20 32 11 13 14 12 18 39 8 11 13 10 20 50 29 53 12 36 37 16 17 19 20 38 21 40 22 41 24 25 42 43 44 23 45 23 46 47 26 48 27 49 28 51 28 52 54 30 55 31 32 33 56 34 35 35 57 58 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 15 2 19 20 38 3 1 29 10 55 30 31 32 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 53 54 55 56 57 58 -4.4487 4.4812 2.3714 -2.6439 2.3431 -0.8751 1.746 2.8201 1.5857 0.3019 1.4751 0.4038 3.1635 2.366 3.9307 3.5051 1.2506 -1.8791 4.9417 2.5602 3.5287 1.2742 2.4132 -1.8953 -2.8793 -2.9114 -3.8955 -3.9115 -0.7234 -2.0068 -2.4994 -2.969 -3.7964 -4.3842 -4.7431 0.7515 0.2432 3.8772 -0.9542 4.3789 0.3675 5.0525 5.9268 4.6123 4.4141 0.4091 2.4321 -1.142 -2.8733 1.7404 -2.9259 -4.6727 0.1533 -4.7029 -0.3929 -1.8056 -5.1077 -5.7838 4.3378 0.7442 2.2738 0.8094 -0.9775 -1.79 -0.5862 0.226 2.9982 3.133 -1.2996 -2.305 -0.0232 -1.5263 2.4799 -2.1909 -1.4074 -2.597 3.3713 2.5585 -2.7366 -1.9533 -2.6178 -3.9565 -2.0546 -4.7737 -2.8717 -4.2312 2.4184 2.4342 3.2711 1.5493 3.2654 1.6099 2.4178 -3.1233 -2.7512 2.7788 -0.791 -2.3129 -0.8585 3.1069 3.3182 4.4161 -3.2574 -1.8526 -3.0415 -4.4139 -1.0006 3.256 -5.8318 -2.4498 3.7934 -4.8674 1.7723 3.9129 0.9815 2.4392 -2.4994 0.3218 -1.437 1.9629 0.6906 1.0757 2.7589 2.4546 0.6221 0.1539 1.6894 1.5507 1.211 -0.5916 0.3991 -1.046 -1.4208 0.5871 -0.31 -0.2556 -2.3296 -2.7043 -3.1586 0.8988 -0.2198 0.4035 -0.7151 -0.4033 0.6777 0.3088 -0.7677 1.0413 -1.1151 0.5864 -0.4202 0.9074 2.541 1.4518 0.9176 -0.4107 -1.108 -1.368 0.1662 -0.2758 -2.6821 -3.3531 -4.1584 1.5337 -0.482 1.5907 0.648 -1.3456 -0.5982 -0.7889 1.4867 -1.3013 1.093 -0.7302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00682F6E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.8802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 75.088 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17610351802691920100 11093857 51 17758121397348708279 11513181 2 18201162151650862534 12156800 1 18046936993244809356 13642711 20 17905031565874302973 14028597 1 17174299763281454872 14117953 113 17543043720326812633 14289585 56 17910669092396385086 15484559 13 17759789352873578797 161222 10 18339073766684815101 20764821 26 18341343205533662535 20775438 99 18200011981263326631 42626532 9 18193303907951795526 46194498 28 18200891620298365742 463206 1 18336826511052588913 46939830 39 16810938708966747733 5309563 4 17690560114832680695 57527306 92 17688863563916369400 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 688.45 9.64 7.3 2.5 2.97 2.53 -1.08 -6.42 -2.85 6.32 -1.92 -1.46 0.87 3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1453.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 86 39 17 109 49 93 115 133 101 148 107 51 85 18 16 62 129 147 11 55 42 57 68 100 6 41 128 154 83 108 95 67 76 35 98 82 112 135 127 28 60 37 63 130 116 106 34 139 142 145 2 70 105 89 47 59 27 137 77 120 110 10 24 65 104 131 22 4 114 141 32 122 79 64 58 132 90 8 9 88 94 99 113 123 152 136 52 15 143 78 124 3 119 72 80 26 48 50 91 87 140 97 44 111 25 92 146 19 5 153 30 125 151 103 53 31 121 12 45 14 117 56 149 75 13 21 29 74 46 66 40 33 43 144 69 71 23 54 102 36 61 38 134 81 126 84 150 73 118 138 20 7 96 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.11 10 -0.52 11 0.01 12 0.55 13 0.24 14 -0.02 15 0.29 16 -0.15 17 -0.15 18 0.1 2 -0.29 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.05 3 -0.57 30 0.01 31 -0.15 32 0.54 33 0.11 34 -0.14 35 -0.15 39 0.4 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 50 0.37 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.87 7 -0.34 8 -0.34 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 hydrophobe 1 10 donor 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 9 donor 3 5 7 11 cation 3 5 8 13 cation 5 5 7 8 11 13 rings 6 14 16 17 21 22 23 rings 6 18 24 25 26 27 28 rings 6 30 31 32 33 34 35 rings 35 1 0 1 1 0 1 0 1 6