8765 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 16 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 4 5 10 24 25 11 26 27 6 8 7 9 12 16 13 17 14 18 15 19 12 14 13 15 20 21 22 23 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 -0.0002 -4.6326 4.6321 -1.3777 1.3806 -1.5059 1.5054 -2.3298 2.3294 -3.5382 3.5377 -2.5862 2.5858 -3.41 3.4095 -0.7805 0.7797 -2.2466 2.2455 -2.6763 2.676 -4.1457 4.1452 -4.7231 -5.32 4.7226 5.3195 2.1146 -1.6687 -1.6686 0.984 0.9813 0.0748 0.0748 1.0113 1.0113 -0.7798 -0.7798 -0.807 -0.807 0.1294 0.1294 0.0398 0.0405 1.713 1.7134 -1.5095 -1.5094 0.1608 0.1607 -2.332 -1.6531 -2.3319 -1.6533 0 -0.1317 0.1317 -0.0364 0.0365 -1.0865 1.0865 0.9828 -0.9828 -0.0985 0.0985 -1.1175 1.1175 0.9517 -0.9517 -1.8955 1.8952 1.809 -1.8086 -1.9422 1.9423 1.7512 -1.7513 -0.8897 0.6099 0.8897 -0.6101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000223D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.3307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 9583253737688265592 10618630 7 18411417293569583676 11046707 91 18341612585877069352 11578080 2 18338497699417104748 11806522 49 18260547810481778808 12251169 10 15697995258029955025 12346177 29 17774995766015703205 12633257 1 15769768091436020034 12892183 10 15769784515411844586 13296908 3 18410566292870792477 13581323 91 17275108344538256149 13705890 14 17385725785998562628 14123260 362 8358252670116674279 14576447 43 18114181913434959114 15239191 94 18411140233639814251 15375462 189 18409173203153740152 15653759 3 16415482648798225585 17804303 29 17632583755436301697 18186145 218 16081375145798962272 18915474 69 18334017215524267022 19049666 15 15553065211573733476 19422 9 18410582785539719973 200 152 17894630344261537665 20112054 13 11815896764514052880 20281475 54 18410858758668560224 20291156 8 18410854360621867237 20361792 2 18409721880946829957 20645477 70 18113893900895317551 20671657 53 18408886273785023117 20871999 31 14129065854691130777 21665062 11 12607406598353933914 21713013 43 17240482537352161867 21731516 1 18410569591405539365 22485316 2 18410575084663449185 2255824 54 18265901448029138188 22646028 28 18410572889934940071 23402539 116 18115306670901229666 23503958 8 18131072597574552707 2838139 119 11820153000597740782 2871803 45 17530681017531299075 328317 168 8070028857012652923 4028521 119 12251902590086865775 465052 167 18268156521140639847 474 4 18049163568721352284 5262128 65 15430327905549369926 83771 10 18410856559745550964 94968 8 18260828253885428282 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.58 8.32 1.7 1.2 0 0.24 0 -5.12 0 0 0 0 0 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 634.166 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172 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 27 1 -0.2 10 0.1 11 0.1 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 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.9 4 0.1 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 2 cation 1 2 donor 1 3 cation 1 3 donor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings 15 0 0 0 0 0 0 0 1 1