59722265 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 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 9 12 11 29 13 33 17 35 9 14 16 15 16 14 19 30 18 19 10 20 11 21 22 12 23 13 24 25 26 15 17 27 18 28 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 1 5 10 20 3 1 11 2 10 12 23 1 1 12 1 13 11 24 2 1 17 4 15 18 28 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 -2.3182 -3.6134 -4.7761 4.1022 0.0224 1.3837 1.5654 4.0109 -1.2714 -1.7885 -3.2834 -3.4866 -4.7271 1.2923 2.1193 0.1287 3.6019 4.2005 2.8377 -1.0929 -1.5452 -1.3523 -3.8666 -3.4752 -5.6337 -4.6977 -0.7335 3.9646 -3.4068 0.8019 5.285 3.8289 -5.5797 2.7852 3.7642 -0.5191 2.1657 -1.7743 -1.3374 -0.3367 -1.9848 1.331 1.4926 0.3918 1.1601 1.1443 -0.2479 -0.4317 0.1164 -0.9118 -1.6061 -0.9195 0.4474 1.82 1.0491 0.6274 2.1623 1.3058 -0.9963 -0.2189 0.2111 -2.204 -1.6419 3.0197 1.922 0.3239 0.8067 -1.8644 2.675 -2.2339 0.5089 0.0608 1.0204 0.9833 -0.1441 -0.7669 0.5696 0.3823 0.1173 -1.0978 -0.8724 -0.2888 0.5652 0.0604 -0.3238 -0.6465 -0.2848 -0.6332 0.79 0.9743 -2.0251 -1.152 -1.7834 -1.0916 -0.0094 1.4507 -0.9086 -1.0263 -0.3558 0.8885 -0.7421 -1.6012 1.5605 1.4851 1.1511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038F4A1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.193 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852118881333309 11405975 8 18263641779882456225 11471102 20 18272365352497889684 11615757 297 17917714599566228729 12236239 1 16487259871961346059 12403259 226 18335978675617262668 12403259 415 18413106177842612812 12507557 5 18342449314399984384 12507560 40 18408036325326221968 13583140 156 17751052817419169406 14289901 80 17168144503192325332 14341114 176 18408611361607784209 15196674 1 18411418388765320564 15219456 202 18410853252768328733 16945 1 18059572456401216998 18186145 218 17704069624976404164 200 152 17988915666094494669 20645477 70 18059849515782165837 21637258 2 16081636787397299002 221490 88 18340773628598820766 22854114 111 18413101762774137420 22854114 59 18341895220526553001 23402539 116 17967811674197172135 23402655 69 18059852844408563820 23557571 272 17967534541411123781 23558518 356 17476906322490036992 23559900 14 17967811600718445950 25 1 18342452613114085868 3286 77 18408601452822670828 5104073 3 18409446955768651665 5283173 99 17969204691342646253 633830 44 17988925552629500116 7495541 125 18334296478729704088 77779 3 18408604742767742861 81228 2 17335031934284046710 9709674 26 18340208471211758847 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 347.61 9.57 2 0.96 3.44 0.14 0.03 -0.03 -1.69 -0.15 -0.09 0.16 -0.02 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 741.29 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 40 34 20 35 6 2 17 30 37 5 24 32 14 27 38 36 9 4 25 13 23 39 16 8 43 21 31 18 7 28 19 15 41 33 26 42 10 22 29 12 3 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings 19 4 3 1 0 0 0 0 1 2