1088439 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 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 3 4 5 11 8 10 9 10 10 27 28 9 12 13 14 15 16 21 17 22 18 23 19 24 17 25 26 20 29 20 30 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 5.29 0.2536 -0.1141 0.5548 -1.0093 -2.4137 -0.6747 -1.8731 -2.7401 -1.3727 1.682 -1.9678 -3.7685 2.5021 1.9391 -2.997 -3.8825 3.625 3.062 3.9049 -1.2869 -4.4613 2.3014 1.2938 -3.1061 -4.6716 -0.9299 0.1235 4.2725 3.2673 1.5928 -0.9833 -0.1765 -2.4097 -0.8175 -1.2784 -2.8501 0.2462 -0.0653 -1.7009 -0.2528 1.4182 0.8343 -1.0422 1.0876 2.3023 2.0173 -0.4679 1.6619 0.8842 1.6841 0.6223 -2.0945 1.7096 3.2315 2.7248 -3.5166 -3.1123 -1.0858 2.7168 1.3653 -1.3075 -2.4709 -1.4522 -0.2343 1.4255 0.9089 -0.1798 0.864 0.7437 -0.5496 -0.9309 1.1917 0.2321 -0.7598 -0.591 0.4511 0.8278 -0.164 0.6299 -1.7277 1.9998 0.4028 -1.3713 -1.1449 0.6927 1.6307 0.3414 1.4448 -0.3263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00109BB700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.2052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 15739931336072441690 11370993 144 18260540100951964994 11370993 70 18261668190585409177 11640471 11 16988553555224125324 12077114 3 18335419066947982856 12251169 10 18040999561471220476 12363563 72 12179840615329930720 12507560 40 18411138043760368346 12633257 1 17967812769081575192 12892183 10 18113618984439195586 13004483 165 17834951249772220659 13103583 49 15285648637970638729 13134695 92 17483690996069733718 13544653 18 11746941979557787768 13571099 52 18270403789262310647 13994607 96 17846218920474212384 14178342 30 18114461275108542314 15061688 2 18201433640923249389 15209289 33 16443062790354282384 16945 1 18115035219713777222 17349148 13 17240779376022749043 1813 80 14562817608122524894 19862831 5 13901908873394458633 20361792 2 13767927944189928302 20871999 31 11383835944092024121 21065199 12 18333733520165269018 21475661 188 18050281462476592485 21524375 3 18341890788241713815 21713013 43 10015863175984553616 21731228 192 18409730651174823290 21731516 1 13406797726639512350 21756936 100 18123470751165682244 22393880 68 10591778575548861912 22907989 373 13109549302594296640 23402539 116 18337949121188354511 23419403 2 15902319393858874354 23557571 272 18193022441764648083 23559900 14 18191045424899128518 27216 239 18200308952112762496 2748010 2 16955647234601546383 3082319 5 11815905543564498896 474 4 18129662980876313233 57724786 102 17918004853973499256 58807428 26 18041569040017570795 59755656 520 15984556614486121830 7097593 13 17894908534025993538 7364860 26 17757839922899920843 90316 7 17385727984779589341 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.63 8.08 2.55 1.57 5.76 0.6 0.46 -6.06 -4.14 -0.84 -0.12 -0.11 0.3 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 843.392 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.27 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.29 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 -0.65 30 0.15 4 -0.65 5 0.32 6 -0.57 7 -0.88 8 -0.15 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 7 donor 5 5 6 8 9 10 rings 6 11 14 15 18 19 20 rings 6 8 9 12 13 16 17 rings 20 0 0 0 0 0 0 0 1 2