67869563 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 8 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 11 18 20 6 8 11 10 12 31 14 15 33 7 21 22 9 23 24 10 25 26 13 15 27 28 12 29 30 14 16 17 32 19 34 18 35 19 36 37 38 39 2 1 1 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 1 1 1 2 1 2 1 1 1 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 -1.682 4.0857 -2.715 -2.1377 1.3324 -2.784 -1.5488 -3.0497 -0.275 -3.257 -2.1371 -2.1754 0.7204 1.7175 0.1297 0.8691 2.8606 2.9865 2.0074 5.0523 -3.6873 -2.8967 -1.6778 -1.4575 -2.2357 -3.9618 -3.2974 -4.2081 -3.0726 -1.2989 -2.2045 -0.3296 1.8615 0.1211 3.5855 2.1221 5.8565 5.5042 4.6363 -0.6031 1.6263 -0.0834 2.5901 -2.2542 -1.468 -1.8917 0.9339 -1.7989 2.3091 0.2338 1.6898 -0.7871 -1.0966 -2.6862 0.3656 -0.3077 0.8308 1.1642 1.2332 -1.5977 -2.1125 -2.9302 -1.2902 0.9635 0.627 3.0577 2.3628 1.8556 1.8855 3.5519 -3.5853 -2.7174 0.6399 -0.6191 2.053 1.9761 0.2668 1.2505 1.9164 -0.1974 -0.0953 0.4043 0.9343 -0.5396 -1.3308 -1.0864 -0.5273 -0.4837 1.1316 1.55 -0.6309 0.2966 0.4434 -1.4274 0.4679 -0.3332 -1.2668 0.7742 -1.1463 0.3407 -1.6612 -2.2425 -1.8186 -1.6103 -1.2821 0.0602 2.157 2.177 0.7363 0.83 1.6601 -2.1647 1.2095 -1.8825 0.7482 0.526 1.7873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040B9B7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 14490458773694777132 11370993 70 18335413530703704224 11640471 11 18200306594423500173 121448 382 18342736364138626730 12403259 327 15647058152975434157 12633257 1 16081094770212560188 128993 33 18053135889188060841 13134695 92 17398394126571167231 13693222 7 18270690770387036159 14142880 1 18407757045447318477 15209294 21 18410002265581894524 15775835 57 18342462538519678139 16945 1 18117292543082368862 18981168 100 17985569787412285503 192875 21 17969218009202728909 20510252 161 18269274723732618135 20715895 44 17617081522565600533 20739085 24 17822287930311374886 21524375 3 18341338872064719510 23402539 116 17772467034799787311 23419403 2 14237935763721062747 23557571 272 17345193504736441095 305870 269 18334860485129353894 568465 68 15068618301369304946 5939293 188 17184467616748229645 9981440 41 18335413560910627955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 6.73 2.84 1.45 5.69 0.29 -0.2 -4.81 -0.51 -1.14 -0.18 -0.53 -0.1 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 13 7 20 26 17 23 10 31 33 24 38 5 30 3 28 32 19 12 34 11 36 4 27 15 9 21 37 2 22 35 16 29 6 14 25 18 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.27 11 0.57 12 0.33 14 -0.15 15 -0.3 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 3 -0.66 31 0.36 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 4 -0.9 5 0.03 6 0.3 7 0.18 8 0.3 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 5 9 13 14 15 rings 6 13 14 16 17 18 19 rings 6 3 4 8 10 11 12 rings 20 0 0 0 0 0 0 0 1 2