9928470 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 17 8 7 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 13 14 14 14 15 16 17 17 18 19 19 21 22 22 23 23 24 25 24 8 12 13 14 15 13 18 21 12 20 15 19 16 21 20 10 11 12 26 11 27 28 29 30 16 19 31 32 17 20 18 22 23 33 34 35 24 36 25 37 25 38 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 31 32 33 34 35 36 37 38 -6.6825 4.4249 -0.2806 -1.2931 2.84 -1.447 0.4295 3.2082 5.179 6.1074 5.0337 4.1183 -0.145 0.7957 -1.4841 0.8977 -2.7242 -2.5991 0.0171 2.3219 -0.8836 -3.9822 -3.7374 -5.1182 -4.9965 5.5903 5.9901 7.1317 5.3366 4.1985 1.4197 1.4017 0.2769 0.2411 -1.5673 -4.0837 -3.6822 -5.8823 1.1204 -1.412 0.7553 -1.3473 -0.0836 2.7181 -2.7625 -2.076 0.7837 1.3201 2.1994 -0.2484 -0.5822 1.7023 1.4118 -1.4739 0.6092 -0.796 3.0312 -1.23 -2.6557 1.2078 -1.5985 0.3995 -0.9928 0.6404 0.9849 1.5239 2.9936 2.4531 1.5865 1.7042 3.6692 3.5816 -3.492 2.2887 -2.6812 -1.6224 0.0288 -0.3706 -0.0774 0.0351 0.4902 -0.1426 0.0651 -0.5722 0.6665 -0.3859 0.1851 0.2607 -0.0204 -0.1403 -0.0833 -0.0006 -0.0239 0.0357 -0.1854 -0.0384 0.0853 -0.0261 0.0929 0.0313 0.0902 1.6593 -1.4093 -0.0979 0.8568 -0.4566 -1.0321 0.7694 0.6663 -1.1055 0.1352 -0.0719 0.1395 0.1349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00977F1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.3305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114185241865522897 10006869 2 18338223852327678803 10411042 1 17545601609470157338 10498660 4 18336544924031590774 10670039 82 18334590027572030756 10906281 52 18336844042871155377 10967382 1 18410012092366821487 1100329 8 18264770046020736728 11112241 14 16484137400899776560 11578080 2 16952511521395569381 12011746 2 18342458166427801460 12035758 1 18262247719592654411 12236239 1 17749104513327816970 12403259 226 18049158865894952966 12596602 18 17240479247565138072 12788726 201 17417820508585372856 12838862 33 18337934762448123549 13140716 1 18121500421046595195 13402501 40 18412824711729961592 14020679 6 17677051385596967809 14787075 74 18413384354099440568 14790565 3 18411141320451702217 15081414 286 18341623610989650408 15196674 1 18410855451575325882 15927050 60 17477485769424093412 15961568 22 18335706057306624700 1601671 61 18411980282008840768 1813 80 17458065958297778245 19591789 44 18411135805549579163 19611394 137 17898021371682713514 20510252 161 18341612577508687632 20642791 178 18115318898409767357 21033648 29 18059564849428781979 21267235 1 18338525131451527127 21304253 335 18408610266006041181 21623110 236 18413114956629185161 21792934 111 18337659811510658345 221357 26 18201444636788366804 23227448 37 18341330114832001646 23352939 185 18202285796741910241 23402539 116 18342168981731885999 23559900 14 18269832172160396864 335352 9 18410292544703615621 34797466 226 17275111647209870877 34934 24 18410286983248565515 350125 39 18410293631731521097 3680242 22 18334008381108693256 4093350 32 17275112695345343629 5104073 3 18336549321914832211 5265222 85 16897648485605555080 5486654 2 18411703200963216804 59755656 520 17095237056119229714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.6 13.05 3.07 0.65 1.72 0.16 0.01 4.48 0.41 0.66 -0.18 0.19 0.01 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.288 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 6 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.2 11 -0.2 12 0.39 13 -0.07 14 0.37 15 0.41 16 0.23 17 0.09 18 -0.02 19 0.25 2 -0.02 20 0.52 21 0.04 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.5 30 0.1 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 5 -0.57 6 -0.7 7 -0.57 8 -0.41 9 -0.01 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 3 3 6 15 cation 3 4 7 21 cation 3 5 8 20 cation 5 2 5 8 12 20 rings 5 3 6 14 15 19 rings 5 4 7 13 16 21 rings 6 17 18 22 23 24 25 rings 6 3 4 13 15 17 18 rings 25 0 0 0 0 0 0 0 1 1