8130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 3 4 9 10 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 2 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 3.3867 -0.5354 -1.7034 0.8104 -3.047 1.9942 -4.211 3.3053 -0.6072 -0.5928 -1.619 -1.6544 0.8703 0.8654 -3.11 -3.1305 1.9632 1.9791 -5.1616 -4.1749 -4.1956 4.2099 1.0806 -0.6544 0.3339 0.0765 -0.3927 -0.885 0.5845 -0.1434 -1.321 -1.2827 1.0134 0.9494 0.6985 0.7612 -0.9892 -1.0867 -1.5023 -1.5471 0.0437 1.2746 1.1731 -0.7746 -0.0235 0.0086 0.0182 0.0337 -0.0377 -0.0056 0.0049 0.0015 0.8765 -0.8885 -0.8387 0.9247 0.9359 -0.8224 -0.9553 0.8069 -0.9094 0.8663 -0.0371 -0.8441 0.9276 0.0188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FC200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.0981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18409449180746118607 12932764 1 15769483245073291463 14325111 11 18410573981057145283 14390081 3 18409448089755899144 170605 34 18408041810194735322 190213 19 17346881147710504619 20645477 70 18200031733586253663 20719005 15 18410575089337958283 21293036 1 16200431385851145530 5460574 1 9223229650125527978 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 7.59 0.95 0.61 2.23 0.04 0 1.64 0.06 -0.34 0 0.04 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 278.827 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 42 43 16 9 37 29 40 41 12 6 20 18 27 32 11 44 8 22 39 3 28 2 17 4 31 25 13 38 21 36 15 34 5 33 19 35 10 14 26 23 7 24 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 22 0.06 6 0.06 8 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 2