6473 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 15 15 15 10 11 14 10 14 27 11 14 28 7 8 10 11 9 16 17 13 18 19 12 20 21 15 22 23 24 25 26 29 30 31 2 2 2 1 1 1 1 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 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 -0.0939 -0.0231 3.4104 1.7027 1.7377 0.1081 -1.4183 0.7712 -2.1145 0.5249 0.5634 -3.6326 0.4411 2.3659 -4.3432 -1.7541 -1.7607 0.4417 1.8621 -1.8612 -1.8035 -3.9736 -3.9159 -0.6263 0.8594 0.9004 2.0788 2.1396 -4.0501 -4.1079 -5.4275 -1.1632 1.2856 -1.564 -1.2869 -0.0641 0.5572 0.7114 1.7373 -0.4578 -0.7143 0.6221 -0.2856 3.0486 -0.9983 -1.4279 0.7762 1.6255 1.7721 1.6177 -1.4087 -0.5414 -0.2398 0.6601 3.2759 3.135 3.8603 -2.0531 0.0712 -1.4798 -2.3881 -1.285 -2.1335 1.8726 0.8017 -0.7123 1.2891 -0.4367 -0.5039 -1.1695 0.1798 -1.169 1.0178 0.137 -0.4928 0.4743 0.8452 -1.5472 -0.0076 -2.2159 -1.1959 -0.3011 1.2271 -0.9038 0.614 -0.4636 0.5132 -1.0709 -1.2639 2.2126 1.8987 0.3751 0.8012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000194900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.7005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 17240474776151014270 10702982 57 17545040867213542748 10922049 32 17539989676288238469 11471102 22 17632294553797770379 11578080 2 16155083106721565548 12423570 1 12596980651026117076 12592029 89 18118129297311894072 14128692 85 16805608027439413879 14817 1 12586114808784415500 16945 1 17489293166679140190 17844478 74 18198044916295810450 18186145 218 9006775474639327794 19010151 120 18261118430703251226 20511035 2 17985541388925130175 20559304 39 17417269709500197435 20645477 70 17896876750482938227 21524375 3 17620206755080418525 22344851 341 17835531787795339620 230 275 15769509706767690019 23419403 2 18198032864291128081 2748010 2 16913117037943419406 430814 3 17762337320172496877 568465 68 18059851732064677531 7364860 26 18189620625533682265 81228 2 17907872699409275741 81539 233 17680715022955487781 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281.12 4.85 2.23 1.55 6.05 1.61 0.13 -3.67 -1.45 -1.25 0.14 -0.41 -0.11 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 569.341 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 14 9 3 5 8 13 10 12 7 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 10 0.57 11 0.57 14 0.69 2 -0.57 27 0.37 28 0.37 3 -0.57 4 -0.49 5 -0.49 6 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 13 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 10 11 14 rings 15 0 0 0 0 0 0 0 1 5