15998742 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 20 20 21 22 22 22 23 23 23 7 13 9 22 18 21 14 23 15 8 15 24 11 9 10 12 16 25 15 17 14 26 17 18 16 28 27 19 20 29 21 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 29 30 31 32 33 34 35 36 37 -2.9454 2.7703 -5.5241 6.4765 0.1769 0.9912 -1.5645 2.3742 3.2457 2.8812 -1.4008 4.6243 -3.5334 5.1314 -0.0289 4.2598 -2.5705 -4.9414 -5.9004 -7.1502 -6.8675 2.5692 6.9264 0.6927 2.2838 5.3048 -2.7116 4.5873 -5.7314 -8.1339 -7.4767 3.5223 1.866 2.15 8.0209 6.5984 6.6379 1.2865 2.4254 -1.3117 -0.5588 -1.8995 0.2694 1.1334 0.073 1.1541 -1.2203 -0.1625 0.9419 0.073 -0.3514 -0.694 -1.4324 -0.8929 -0.0937 0.8852 0.2268 -1.1078 3.1629 -1.9065 1.2368 -2.1133 1.7833 -1.9552 -2.4615 1.9441 0.6695 -1.9922 3.319 2.6469 4.1381 -1.8857 -2.5241 -2.335 -0.1954 -0.3231 0.1415 -0.0833 0.1898 -0.058 -0.1737 -0.0665 -0.1979 0.0604 -0.0045 -0.2026 -0.038 -0.0759 0.0659 0.0555 0.089 -0.0182 -0.1471 -0.0609 0.1145 0.8805 0.0477 -0.1643 0.1664 -0.3062 0.2272 0.1576 -0.2858 -0.1192 0.2306 1.3958 1.5419 0.6184 0.0216 -0.7954 1.0135 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F41F1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18195245753028701302 10366900 7 17312824857440746728 10411042 1 18267022753396633526 11045977 3 18187650245030782355 11315181 36 18343867715223962473 11524674 6 16988842791866734215 11578080 2 16914519224369531050 11646440 116 18202844344823091688 11719270 70 18343580711918408486 12166972 35 18260269650613666268 12236239 1 18202846565088938109 12403259 415 18040704875275613893 12616971 3 17989199387064970245 13167372 99 18272375239634288361 13533116 47 18410293618276309360 13685833 64 18410856534555950430 14170010 4 18341610439063574920 14251764 18 18408041814811196094 14251764 46 17346878931950803406 14341114 176 18409732880384299164 14528608 73 18411699924425097591 14933364 13 18334577945348705629 15183329 4 18334857191026308841 15419008 47 17676480640763824733 15849732 13 17917991668544868982 17844677 252 18412269437125931601 18681886 176 18343576348125614698 19489759 90 16660362572255593285 21033648 29 17749655359900349045 21267235 1 18411985728792308518 21315759 40 17275384309541561039 21315763 129 18411982455842937437 21315763 28 18412544328065113255 21792934 111 18272362071544172865 221357 26 18408885118523073572 22224240 67 8790594893587491078 23035841 295 18410293610382979867 23402539 116 18411978075007690951 23522609 53 18193589759262726165 23536379 177 18411138026633279227 23559900 14 18260829353534440089 3004659 81 18260546727559254624 335352 9 18409731768520584774 350125 39 18409448076792200853 3545911 37 18333731316514944222 4073 2 17895481435018304523 4325135 7 18342455937709105279 5104073 3 18408888464682107265 54446538 1 18272371971084911737 59755656 215 18187085022781659498 59755656 520 17458341961819008771 7495541 125 17632010957207163067 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.02 19.06 2.17 0.64 12.81 1.38 -0.03 -5.61 0.26 -2.77 -0.34 -0.09 0.11 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 947.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 13 11 23 16 21 25 3 17 5 15 8 30 7 14 6 4 18 12 2 26 24 22 20 27 9 10 28 31 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.02 10 -0.15 11 0.2 12 -0.15 13 0.14 14 0.08 15 0.72 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.01 22 0.28 23 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 4 -0.36 5 -0.57 6 -0.55 7 -0.41 8 0.12 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 11 13 17 rings 5 3 18 19 20 21 rings 6 8 9 10 12 14 16 rings 23 0 0 0 0 0 0 0 1 2