19070626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 17 18 9 14 14 15 15 16 16 17 10 11 14 12 15 19 13 17 20 13 18 21 22 23 16 16 18 24 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 1 9 1 10 11 14 3 1 10 9 12 15 19 3 1 11 9 13 17 20 3 1 12 10 13 18 21 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 0.9243 -1.2126 -0.9893 -1.5459 -1.9861 -2.4781 -3.5319 4.2584 0.4642 0.1895 1.7341 1.3172 1.5082 -0.9084 -1.3061 -1.9752 2.8965 2.6412 0.3371 1.9597 1.1786 0.6637 2.3802 3.2549 1.622 2.9361 1.0215 -2.0691 -2.2833 0.84 0.2137 0.9443 0.6537 -0.8543 0.4841 -1.6429 -0.8735 1.1647 -1.1625 0.2554 -0.0007 -1.2494 -0.9513 1.3123 -2.7199 -0.9216 -1.217 -1.8704 -1.6264 0.2194 2.2608 1.2732 -1.5166 -1.8862 0.7021 -0.403 -0.1431 -0.5898 0.769 0.1379 1.4533 0.4514 -0.2719 -0.2648 -0.0771 -0.4882 -1.6753 1.4428 0.2386 2.1314 2.0306 -1.1209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0122FEA200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 106.6908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.195 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16878777189231207505 10948715 1 18122633751342149665 11578080 2 17978470347895279237 12403814 3 17821728355743351397 12423570 1 16034610382597289569 12491281 212 18059588944558977504 13024252 1 15357701889790699529 13027679 85 18339643468132003565 13132413 78 18127416858898636377 13140716 1 18265614466856660552 13571099 52 15719944722840206684 144361 1 18338514140645729162 14787075 74 17969797468883549577 14817 1 10809916089898144267 15001771 113 18264214784174865155 15775835 57 18200884975899173072 15881359 60 18260817186134573099 16945 1 18199446819021756939 19868273 325 18200027481383513711 20510252 161 18340491058389683961 20525323 117 18334573542716985876 22112679 90 18127707130068342869 22344851 262 18260548943598680092 22802520 49 18268729228948508390 23236772 104 18334298673188980144 2334 1 17978787131866175840 23402539 116 18261950851748468870 23419403 2 16688438712696483451 23557571 272 17773327918365980414 23559900 14 18060137678951493960 238 59 16457673907901972452 2748010 2 17982713462103251600 34934 24 18409166631874733105 353137 74 18335416837949659536 528886 8 18333730243084200698 5845 1 13364035992779368179 81228 2 18340476807608821185 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.89 2.49 1.76 2.94 0.24 0.14 0.28 -0.63 -1.02 -0.19 -0.89 0.14 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 761.365 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 7 8 5 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.29 11 0.14 12 0.14 14 0.58 15 0.58 16 0.58 18 -0.29 2 -0.29 24 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 4 0 4 0 0 0 0 1 1