14337 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 16 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 11 13 11 4 10 11 5 6 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 12 26 27 28 29 30 14 31 32 33 34 35 1 1 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 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 -2.7748 -0.8016 -0.1235 1.2963 1.7261 1.6873 3.2162 3.1772 3.6042 -0.5135 -1.0782 -0.6798 -3.6155 -5.1202 1.8348 1.1735 1.5017 1.4373 1.1315 3.4765 3.7964 3.7559 3.4095 4.688 3.1339 -1.4265 0.2549 0.2608 -1.4341 -0.9832 -3.3349 -3.3026 -5.44 -5.4747 -5.6186 0.2557 -1.3924 0.7704 0.5278 -0.5423 0.1386 -0.8537 -0.1754 -1.2395 2.1307 -0.2397 3.0235 -1.2894 -1.1143 1.453 -1.4775 -0.204 0.9525 -0.7379 -1.6671 0.0238 0.7409 -0.5143 -1.3896 -2.196 2.1331 2.5455 3.1123 2.639 4.0288 -1.5995 -2.0719 -0.8291 -0.3554 -2.0567 0.1907 -0.2663 0.3264 0.2393 1.2462 -1.1884 1.1336 -1.298 -0.2909 0.7106 0.0584 -0.5017 -0.2195 -0.1405 0.4841 1.1072 2.2655 -1.88 -1.5379 1.8203 1.4447 -1.1276 -2.3139 -0.3502 -0.5502 1.311 1.3745 -1.0553 -1.1946 -0.1931 -1.2312 0.4792 0.8675 -0.8464 -0.3908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000380100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.0952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18342739606696594702 11543360 7 16226050037186307059 12032990 46 18342458149269063779 14115302 16 17894632586356110362 14252887 29 18130787896956076915 15848700 24 18272365395426359743 15885798 251 18412543215230733763 16752209 62 18263076639432299779 16945 1 18338514123555543776 18186145 218 12973882576786824447 200 152 17748828492606170378 20339313 130 18269559489054950785 20361792 2 18412258467341224581 20645477 70 18195803192802689727 20671657 53 18410291454267056401 20711985 344 18339654321266310873 20871998 22 18272085015323580601 20871999 31 18335143081319226477 21296965 67 18411696599682865793 228727 97 18114481001740130868 23402539 116 18411700950305135558 23402655 69 15646771188940686119 23419403 2 15116967177532458039 23532345 42 18202279225330884643 23557571 272 18343300349480067552 23559900 14 18056758720499599878 23598291 2 17606124979188067754 2748010 2 18268409352563708985 31174 14 17131824370315606338 465052 167 18338806736021340991 4990 188 14201392781369239875 6333272 397 8862944983108727863 6442390 28 17121724024259118113 7164475 11 18188490151417916012 7364860 26 17984985061827259569 77492 1 17823427006724291816 81228 2 18340780234100201729 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281.11 7.33 2.18 1.13 5.75 2.09 0.01 -5.24 0.77 1.04 0.08 -1.02 -0.03 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 528.816 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 37 32 42 13 9 36 8 38 28 25 34 5 2 43 4 44 6 23 39 35 19 11 7 15 30 20 3 14 40 18 33 21 26 22 16 10 29 31 17 24 27 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 -0.37 10 0.3 11 0.77 13 0.23 2 -0.57 3 -0.66 4 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 14 hydrophobe 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 1