54119514 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 8 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 22 23 23 23 24 25 25 26 27 27 27 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 10 14 14 24 20 28 19 21 30 24 28 29 12 13 19 15 18 28 55 56 13 14 37 15 38 16 39 40 17 20 41 18 21 22 23 42 43 25 26 44 45 46 47 27 26 48 29 49 50 51 52 31 53 54 32 33 34 57 35 58 36 59 36 60 61 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 9 13 14 37 3 1 13 9 12 15 38 3 1 14 1 2 12 16 3 1 16 14 17 20 41 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 59 60 61 2.7813 2.0838 1.3615 0.7216 -2.1574 4.297 0.7374 -1.527 0.9792 2.5093 2.4869 1.7464 2.3996 1.7607 2.9819 0.4057 0.1791 1.2544 0.2919 0.3423 -1.087 1.0409 -1.0945 3.3939 -1.2839 -0.2226 3.5817 1.4639 -0.4348 -3.2572 -3.9647 -3.5781 -5.0092 -4.2361 -5.6672 -5.2807 1.7563 2.91 4.0736 2.7551 -0.4006 0.4781 -0.6291 1.8678 -1.8248 -1.2663 -1.2237 -2.2695 3.2959 4.6353 2.9849 0.4405 -2.9263 -3.9433 2.7 3.0611 -2.7621 -5.3182 -3.9339 -6.4801 -5.7927 -0.1173 -2.3058 -0.6941 -0.3028 0.5621 -1.8757 -1.9983 5.5773 0.3639 1.2202 -0.5158 -0.702 0.5257 -0.9269 1.5159 -0.6269 0.874 1.7598 0.2123 -1.2686 1.386 3.1409 0.791 -2.6337 2.7631 3.6383 -4.0961 -1.1449 5.0742 0.7193 -0.5964 -1.4923 -0.9232 -2.7152 -2.1459 -3.0419 -1.6102 0.4981 1.4156 2.5418 -1.0597 -2.3545 -1.0874 3.8255 -0.0141 1.2989 1.5168 3.1483 -4.3226 -4.3571 -4.682 5.7178 1.069 1.4751 -0.7321 0.1851 -1.2521 -0.2344 -3.4135 -2.4008 -3.9943 0.2232 -0.1762 2.5015 -4.7194 0.961 -0.6792 4.2932 1.0152 -2.4976 -0.1161 4.4602 -1.9112 -2.4438 -0.4033 -1.4732 0.3155 0.463 0.2383 -3.6903 1.7132 0.7754 0.3263 -3.6117 -0.3525 0.8694 0.6454 -0.0832 3.795 0.7377 0.0672 -0.0751 -1.0718 0.7895 -1.2039 0.6576 -0.3393 -2.5 -3.3963 -1.4864 -1.7847 -0.291 1.6516 2.1873 0.15 -3.724 -2.6593 -4.4193 1.1198 0.9471 -0.2176 -0.7867 0.5458 -0.9191 0.4684 5.4281 4.0038 -1.7472 1.5714 -1.9789 1.3312 -0.4417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0339CC5A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.1343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17559662945986738704 12156800 1 14390188583113705429 12422481 6 16845295986239417598 13636023 51 17631714016074234689 14674994 50 16235286772072540643 15297060 5 17263005754054231985 17909252 39 18340499910412427898 18603816 31 17110466099460465382 19319366 153 17824004263651893145 23419403 2 17104187041376142024 238 59 17480327968005058349 25222932 49 18056765562119402047 463206 1 18337685199374087763 57527358 35 18196942059294601984 6669772 16 17837775891038641188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 678.97 7.74 5.2 4.16 13.25 6.1 -0.26 -8.84 0.33 -0.96 -1.84 -3.05 -1.61 -0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1482.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.1 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 123 85 73 117 64 60 12 25 145 164 107 36 106 155 71 45 86 162 76 9 134 33 46 61 80 56 138 114 160 140 52 105 141 159 83 122 77 142 51 23 129 89 65 32 143 161 102 38 75 146 111 10 139 67 97 163 115 133 62 112 158 121 53 37 132 15 96 131 35 151 101 150 72 157 118 40 43 95 41 28 70 116 55 94 100 39 110 104 7 50 90 29 84 69 93 120 24 165 59 79 78 44 58 136 34 153 31 98 148 81 42 49 11 5 8 147 108 74 54 91 66 125 20 16 113 119 63 82 156 47 19 18 87 154 57 103 127 144 17 1 128 30 109 6 88 4 27 3 130 92 26 48 124 21 22 149 135 68 137 152 13 14 126 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.57 2 -0.43 20 0.28 21 0.08 22 -0.15 23 0.06 24 0.66 25 -0.15 26 0.09 27 0.06 28 0.78 29 0.42 3 -0.43 30 0.42 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.1 38 0.1 4 -0.57 44 0.15 48 0.15 5 -0.36 52 0.06 55 0.37 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 14 16 17 18 rings 6 17 18 21 22 25 26 rings 6 31 32 33 34 35 36 rings 7 1 9 10 12 13 14 15 rings 36 4 0 4 0 0 0 0 1 6