67837127 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 10 11 16 3 1 9 6 12 13 17 3 1 11 3 8 14 18 3 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 0.5592 -0.8243 -3.8074 3.9325 2.2923 0.3779 -0.2981 -1.5719 1.7157 -0.6948 -2.7728 1.7644 2.642 -3.3148 -0.3143 -1.8959 1.9282 -2.5178 1.427 2.7562 -3.5968 -4.2192 -2.5809 -3.4637 4.5566 1.6015 -2.3434 -0.6708 -0.1102 0.5359 -0.3717 0.9046 0.0951 -0.5447 -1.1514 0.1967 0.2139 0.023 1.6216 1.5516 0.1677 -1.6108 -0.1026 -0.4333 0.5987 1.9568 1.6703 2.3256 -1.5798 0.2563 1.5228 0.2914 -0.104 -0.3267 -1.7717 -0.1993 0.0561 0.3484 0.3093 0.1279 -0.5643 1.6309 -0.7192 -0.6017 -0.8253 1.3979 0.4422 -1.5878 2.4475 1.8835 0.4028 -1.2177 -1.0041 -0.1393 -0.9888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040B1CC700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.6432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 44.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 17989211408514998561 12423570 1 17195435739145920170 12491281 212 17095534971534117645 12932764 1 18272921726940724743 13380536 243 18187355537032849373 13538477 17 17604702403940532979 13705890 14 16415181408598303173 14115302 16 18409173225002992934 14648413 74 17914324934088244928 14993402 34 18040150725604355511 15207287 21 17417807310361803406 15219456 202 17844242045816866544 15279308 132 18413101779563876443 16945 1 18340219543399557784 18186145 218 17988916773958693177 20201158 50 17704076183465259878 20233049 118 18409721833765434656 20511035 2 17339807036195613368 20645476 183 17967813851144315011 20653085 51 17458929100985289348 21293036 1 18342178877256992237 22926399 65 18411981329981153172 23402539 116 18130221563101046284 23493267 7 17822297846720851211 23526113 38 18131080345811650902 23559900 14 18272369759804241786 25 1 18270397175197265001 2748010 2 17983850361442347403 3060560 45 17416664892042233181 474 4 16154563136769586820 528886 8 18113054917604327372 5337951 7 17988924521626001456 77492 1 17385434423410953186 81228 2 17487360178235866160 9981440 41 16667984635857553900 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.5 5.35 1.59 1.29 1.36 0.02 -0.12 -0.14 -1.82 0.62 0.53 -0.75 -0.29 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 536.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 42 7 30 16 28 19 43 41 26 3 11 36 12 44 2 13 14 32 33 18 6 40 8 38 37 23 4 5 21 29 35 15 22 17 27 10 39 9 20 31 34 24 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 4 6 7 8 10 rings 7 1 6 7 8 9 10 12 rings 14 4 1 3 0 0 0 0 1 2