10943902 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 7 12 10 11 24 13 25 13 7 9 10 8 15 10 11 16 12 13 17 14 18 19 20 21 22 23 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 15 1 1 8 7 11 10 16 2 1 9 6 13 12 17 2 1 11 3 8 14 18 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 0.2394 -0.5067 -3.6783 3.7761 2.4499 0.4007 -0.4844 -1.6178 1.7259 -0.5533 -2.7848 1.9184 2.6712 -3.5562 -0.572 -1.9735 1.7869 -2.4437 2.5812 2.3288 -4.4516 -2.9514 -3.898 -3.1826 4.3934 -2.4115 1.8853 -0.89 0.9658 0.6751 0.0724 -1.0633 -0.254 -0.1872 0.8353 0.2026 -1.7001 0.5239 1.3457 -1.2676 -0.6701 0.2293 0.5379 -2.0281 -2.0592 1.5828 2.2525 1.0641 -1.5859 1.431 -0.6566 -1.1401 0.7608 -0.191 1.6484 0.0678 0.3489 -0.2981 -0.4533 -0.5403 0.5473 -0.4471 0.4564 -0.103 1.4201 -1.2524 -1.4658 1.5341 -1.253 0.503 0.4818 -0.1879 -1.1053 1.225 0.413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A6FD9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.7045 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335706056773296023 10608611 8 18266178336091260501 107287 299 18343019952107378190 10857977 72 18187087247774516281 10980938 120 18202281360077304355 11031198 65 17917717907028650252 11132069 177 18260550004788106429 12119455 92 18341039753283040698 12382932 28 18261111846650430489 12423570 1 16173079114186145879 12932764 1 17704068491057448373 13214271 11 18334292084888580541 13296908 3 18261962855839299611 13380535 21 18272938249464024590 14252887 29 18188226341910758331 14325111 11 18412266116614746507 15219456 202 18338237059383658559 15309172 13 18412262856512951306 15501101 241 18341060613933890159 15775835 57 18272932730451803838 161256 15 18193562159807240951 16945 1 18270673289606338935 18175812 5 18336831883713304031 18186145 218 17346599694203316962 18380122 1 18335420127841627079 20645477 70 18059009454860865223 20715346 28 18410863127146016527 21501502 16 18052260596232858081 22892500 29 17917140594493951857 25 1 17704077300114513354 2748010 2 18264204716713469031 495365 180 17984684646323984409 53812653 166 18201441406340087314 7364860 26 18057323873059483838 81228 2 17693350632246746542 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.5 5.43 1.98 0.99 1.72 0.9 0.14 -1.86 1.1 -0.37 -0.43 -0.17 -0.2 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 536.248 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 8 7 4 6 5 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.45 10 0.58 11 0.28 12 0.23 13 0.66 2 -0.57 24 0.4 25 0.5 3 -0.68 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 7 1 6 7 8 9 10 12 rings 14 4 4 0 0 0 0 0 1 1