1122153 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 21 21 21 22 22 22 23 23 23 10 18 21 19 22 20 23 6 7 10 8 24 25 9 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 15 38 15 16 17 39 19 40 18 41 20 20 42 43 44 45 46 47 48 49 50 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 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 13 10 38 15 14 39 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.8717 -2.9433 -4.4758 -5.0275 3.764 3.6039 5.1321 3.6547 5.5365 2.7187 3.467 6.9572 1.3447 -1.0941 0.3014 -2.1411 -1.3681 -2.6892 -3.4623 -3.7362 -1.8164 -4.9915 -5.6064 2.6612 4.3948 5.2203 5.8102 2.8878 4.6184 4.8451 5.449 3.5185 2.4932 4.2463 7.6789 7.0691 7.2056 1.2288 0.4565 -1.9385 -0.5366 -1.2371 -1.1999 -2.2047 -4.2103 -5.4002 -5.7961 -5.0515 -5.6273 -6.634 -2.1904 2.4336 -2.0929 0.6117 -0.1023 1.3207 -0.6021 2.1818 -1.0674 -0.9875 3.6634 -1.6115 -0.404 -0.7056 -1.173 -1.626 0.6573 1.0998 -1.1835 0.1793 3.3069 -2.4259 0.7174 1.4848 1.6263 -1.4438 0.1792 1.8613 2.0412 -1.8454 -0.2377 4.2441 3.8481 4.0293 -0.8458 -2.4721 -1.9332 0.6244 -2.2137 -2.691 1.3474 3.2639 3.132 4.3276 -2.8752 -1.5383 -3.1545 1.4353 -0.2595 1.0742 0.6613 -0.2741 0.0415 -0.1857 0.1664 -0.127 0.1235 1.1294 -1.2703 0.4444 0.8351 -1.3196 0.4394 0.0208 0.0938 0.066 -0.0934 -0.1626 -0.003 -0.1174 -0.3134 1.3288 -1.4842 -0.6595 -0.8228 0.8209 0.486 1.8436 1.6336 -1.6162 -1.9816 1.7613 0.3705 0.1593 -1.018 -0.6526 -2.3357 0.7521 -0.1813 0.1554 -0.1563 0.6154 -1.2018 -0.3954 1.9502 1.822 1.1975 -2.0965 -1.9775 -1.3729 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00111F6900000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.7211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040439897442224090 10498660 4 18335692871318902761 10670039 82 18261959518850262164 12107183 9 17396409521068070034 12166972 35 17458634457327561294 12236239 1 17313386703587715422 12390115 104 18055640508447580321 12596602 18 14273747226345803052 13668630 136 16343702102158795158 14790565 3 18194961847617927121 15183329 4 18337397024754492310 15196674 1 18337669818842434465 17844677 252 18343026613612314234 18681886 176 18273208704097998658 18927931 339 18411141329426616055 21267235 1 18336837454201789531 21279426 13 18409440402091909429 221357 26 18342174436841342788 22224240 67 11098150998031559262 2297311 6 18409456885938968951 23557571 272 18271529680294518644 23559900 14 18411131433320364202 350125 39 18409449185173195120 3545911 37 18260829276409619071 4214541 1 18410009897105594946 46194498 28 18201165425190849676 5104073 3 18335135414707515315 5281201 14 18272654567232377984 59755656 215 18335983065000213718 90127 26 18335421317479236939 9709674 26 18268709403342618223 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 14.87 3.42 1.07 8.07 3.01 -0.12 -5.02 -3.85 0.65 0.7 0.26 -0.11 2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.08 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 28 14 32 48 52 20 44 54 33 36 29 40 31 17 13 39 5 27 10 45 19 42 26 49 7 38 18 53 9 41 47 30 46 43 23 55 8 35 37 25 2 12 21 34 4 1 15 22 24 50 11 16 3 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.57 10 0.62 13 -0.14 14 0.03 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 3 -0.36 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.66 6 0.3 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 14 16 17 18 19 20 rings 23 0 0 0 1 0 1 0 1 1