7896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 3 15 5 16 4 6 7 5 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.2637 -2.6897 1.0351 -0.3116 -1.4812 2.1837 1.0341 -0.3232 -0.4597 -1.5333 -1.4148 3.1385 2.2509 2.0647 0.6725 -2.7689 -1.3081 0.2382 -0.015 0.5298 -0.3443 0.8995 -0.1135 0.5958 1.5516 -0.4288 -1.3498 0.4854 0.986 1.9005 -1.9336 1.118 0.2225 0.1788 -0.3309 0.148 -0.2907 0.0722 -1.4228 1.2438 -0.2226 -1.3807 0.1339 -0.2693 1.1624 -0.3534 -0.2291 -0.2275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001ED800000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.7185 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9294991479856795367 14390081 3 18131349747540366545 20096714 4 18271243927693748788 21040471 1 18265897037128782358 23552449 11 18042109982268540234 24536 1 17095534971454873005 29004967 10 18040721372023197921 5460574 1 8718835283916498261 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 111.74 3.24 1.03 0.63 1.21 0.23 -0.03 -0.58 0.13 -0.45 0.08 -0.02 0 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 192.891 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 4 10 15 13 6 12 7 2 3 14 9 5 11 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 15 0.4 16 0.4 2 -0.68 3 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 1 0 1 0 0 0 0 1 1