7765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 5 3 6 4 9 10 11 12 7 13 14 8 15 16 17 18 19 20 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.8614 1.35 0.0131 -0.4538 -2.2097 1.9042 -3.0525 3.3101 0.0273 -0.6724 -1.3504 0.3262 -2.6232 -2.2675 1.2996 1.9279 -4.099 -2.6833 -2.9972 3.7686 3.9348 3.3035 0.3192 -0.512 -0.7146 -2.053 0.1261 0.7152 1.2658 0.8534 -0.7413 -1.9775 -2.4238 -2.813 -0.7987 0.095 1.5587 0.7248 1.1505 2.2256 1.31 1.7884 0.0164 0.8343 -0.1193 -0.1369 0.3396 -0.2186 0.2863 0.319 -0.2452 -0.225 1.4361 -1.2898 0.2861 -0.0978 -0.1244 1.3798 -0.0311 1.4143 0.051 0.1309 -1.338 0.1091 0.104 -1.3198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E5500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.0393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.187 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410012130419978081 14390081 3 18410572847349426401 20653085 51 18336558208513247296 21040471 1 18411697703304721186 23211744 41 17823134528120327683 23235685 24 18411696586618648304 23552449 1 18053381282054554794 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 4.74 1.65 0.66 1.02 0.82 -0.02 -3.1 0.37 -0.51 0.17 -0.01 0 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 267.524 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 5 3 10 11 6 12 8 2 7 14 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.56 2 -0.56 3 0.56 5 0.28 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 2 acceptor 8 0 0 0 0 0 0 0 1 1