9444 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 12 13 10 24 11 25 14 27 15 13 15 16 15 17 16 17 17 28 29 11 13 18 12 19 14 21 20 22 23 26 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 13 11 18 2 1 11 3 10 12 19 1 1 12 1 11 14 21 1 1 13 1 6 10 20 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 -1.361 -1.2258 -3.3947 -2.3334 1.5399 0.72 3.0456 2.2632 4.562 -1.3576 -2.7891 -2.6084 -0.6446 -2.5096 1.7608 1.0581 3.2744 -0.9913 -3.4182 -0.6756 -3.3902 -1.6715 -3.4332 -0.2769 -2.9111 0.2319 -2.2847 4.7632 5.3464 -0.5442 2.352 1.5578 -3.0676 2.2986 0.1982 0.6838 -1.4889 -0.9798 0.9761 0.5875 -0.6947 0.5801 -1.9398 1.1291 -1.0888 -0.5592 0.4013 0.4863 1.3881 -0.8285 -1.897 -2.0773 2.54 1.585 -1.7989 -3.8492 -1.9389 -0.3428 1.0197 -1.0905 0.3599 0.275 0.7076 0.2563 0.1553 -0.3176 -0.4099 -0.798 -0.494 0.307 0.4835 -0.5642 0.3911 -0.1008 -0.1803 -1.6572 -1.3821 1.2239 1.0633 -1.2643 -1.1359 -1.1881 1.2023 -0.1987 -0.3014 -0.6709 -0.3243 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000024E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.9521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.962 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411694409049253760 11132069 177 18412541020444494778 12138202 97 18115012001220561597 12500047 106 18337105674893126407 12932764 1 17967523554309708816 12969540 114 17969481746681867365 13024252 1 16008756779798805865 14115302 16 18337121076640867588 14965852 173 18412545426753782225 15219456 202 18411978091654822960 15375462 6 18194680603708808396 15775835 57 18261114006691984659 16945 1 18263910082036207721 200 152 17703782604885574207 20201158 50 18340205189608376350 21501502 16 18409730707041059616 221490 88 18268153230900097050 22802520 49 18409727395758327137 23388829 49 17762053646393732453 23402539 116 17385722483089480382 23559900 14 18270389607048294688 25 1 18194116309536170397 2748010 2 18265888245114462605 2871803 45 18264760133526972055 5493415 88 18342737442455005866 6333449 129 18335699421259755389 69090 78 18410569549046287917 74978 22 18341892987106739929 81228 2 18115583893723206425 8809292 202 18409731750839594346 93112 12 18412260640293982853 9709674 26 18341890856908754887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.58 6.14 2.47 0.84 3.95 0.5 0.04 1.55 0.49 -1.36 0.1 -0.24 -0.17 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 635.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 7 5 14 10 2 6 11 4 9 8 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.45 17 0.71 2 -0.68 24 0.4 25 0.4 26 0.06 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.42 7 -0.66 8 -0.66 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 17 4 4 0 0 0 0 0 1 3