23674 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 16 8 8 8 8 7 6 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 2 2 3 6 6 7 7 7 8 9 10 11 11 12 13 13 14 14 15 15 15 16 17 17 17 3 4 5 8 10 15 28 9 16 8 9 13 11 10 12 12 18 19 14 20 16 21 17 22 23 24 25 26 27 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 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 2.9724 -2.8782 3.5985 3.3283 3.3088 -1.5662 0.5333 1.2318 -0.8666 -1.5223 0.5505 -0.8282 1.194 0.4757 -3.6329 -0.8906 -5.0081 1.0548 -1.3518 2.2678 0.9708 -3.1426 -3.7245 -1.5038 -5.6202 -5.5201 -4.9317 3.3676 -0.7429 -0.6578 -0.1426 -2.1499 0.1611 1.7431 0.5757 -0.6436 0.5928 -0.6255 -1.8472 -1.8379 1.8019 2.9888 -1.3721 2.9051 -0.7492 -2.8083 -2.7809 1.9035 3.9469 -1.3397 -2.4172 3.8 -1.2819 -0.7675 0.3013 -0.6391 -0.2061 0.5191 1.1766 -0.2648 -1.291 0.2123 0.021 0.0067 0.1939 0.3478 0.1629 0.3336 -0.1341 -0.1155 -0.4547 0.0592 -0.5669 0.1625 0.4656 -0.2249 -0.2229 -1.4358 -0.1397 0.0849 -1.3001 0.4009 -0.8665 1.9967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005C7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.1159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18264500635887034312 10967382 1 18266463281195610112 10989021 7 18411983593571180577 11132069 177 18339361842583199608 11206711 2 18335708212862748645 11471102 20 18337387253360554199 11578080 2 17560216095220344761 11680986 33 18122349248302361841 116883 192 18412544288862008925 12553582 1 18338251430286397082 13140716 1 18121784086514922154 13583140 156 14404623130313038195 14911166 2 18336551611248490327 15848700 24 18341889718594332135 16752209 62 18334577893344984754 16945 1 18337963379862345410 17357779 13 18339063935388655781 193761 8 17761213211187836843 20510252 161 18341331085515579784 20645477 70 18265889349591399519 20671657 53 18412827997326994127 21029758 11 18411699910912636521 21296965 67 18412259532377056269 21501502 16 18193565467222299898 21524375 3 17253158527482612312 221357 26 18336812144935025765 221490 88 18048319135396224155 22802520 49 17913493441626283774 2334 1 18337678490333912858 23402539 116 18341605988744324182 23419403 2 17827319398151309604 23557571 272 18200877279850515326 23559900 14 18338519750495380028 25 1 18048029968005888269 2748010 2 18195253212990995758 3071541 12 18122629615594585529 3071541 158 18189053247553193213 34934 24 18266737077008107390 537710 114 18333736844222126950 7364860 26 18125160690950249881 81228 2 18337681806043306448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 325.24 6.28 2.99 0.81 4.17 2.26 0.04 -3.75 1.14 -0.39 0.01 -0.3 -0.07 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.933 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 8 5 2 7 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 1.49 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.28 16 0.16 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 24 0.15 28 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.62 8 -0.01 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 3 4 5 anion 6 6 7 9 13 14 16 rings 6 7 8 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 1