16187414 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 9 9 9 9 7 7 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 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 15 15 16 16 16 17 17 17 18 20 20 21 12 14 18 19 7 16 17 10 11 8 9 10 12 11 13 14 15 18 20 22 19 21 23 24 25 26 27 28 29 19 21 30 31 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1.6059 1.9954 4.0234 4.2275 -0.9376 -0.4967 -0.7785 0.5003 -1.9163 0.596 -1.7262 1.661 -3.2136 1.8666 -2.8549 -1.0187 -1.0043 2.9195 3.022 -4.3254 -4.1454 -3.395 -2.74 -1.2656 -0.0679 -1.7959 -0.6341 -2.0372 -0.3969 -5.3263 -5.0065 -2.4339 3.0063 -1.2576 1.4691 -2.2786 1.8891 -0.8667 -0.3006 -0.0534 1.1013 1.3389 -1.0937 -0.5951 1.6707 2.1542 -2.9975 -2.9991 -0.4997 0.8854 0.2418 1.6191 -1.6664 3.2367 -4.053 -2.9555 -2.5762 -4.0239 -3.0497 -2.5195 -0.1787 2.281 0 -0.0001 -0.0008 -0.0017 0.0001 0.0006 0 0.0002 0.0002 0.0003 0.0006 0 0.0001 0 0.0006 -1.2497 1.2499 -0.0003 -0.0004 0 0.0004 -0.0019 0.0008 -1.0923 -1.7908 -1.8965 1.1378 1.6087 2.0257 -0.0006 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7001600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.0537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.433 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16897646785071896107 10608611 8 18410574028159503721 10616163 171 18194967563358762542 10967382 1 18338516330989301285 1100329 8 18336823113574994338 11471102 20 18410570669458148565 11578080 2 16914807313268784571 11680986 33 18336836384649067594 12011746 2 18410296865487876366 12035759 4 18127661938929181983 12592029 89 18263084319055462603 13140716 1 18121779697079399064 13380535 76 18410574006631588363 13583140 156 16878208857805428073 138480 1 17834395618358318247 14178342 30 18123449825583187306 14790565 3 18338528451720190548 15196674 1 18410856546850067077 15230672 131 12858748952970927171 15309172 13 18339651048886047977 15442244 35 18410853265700592874 15536298 74 18342457015218395016 16945 1 18410855498798717700 18186145 218 18271531888160890101 19591789 44 18337954480553016391 20028762 73 18201715172368207359 20510252 161 18343866602142260817 20645476 183 17823720691944865783 20645477 70 18195521498830022461 20739085 24 18048061604334720145 21197605 99 18194978542219019691 21267235 1 18339369564923887015 21501502 16 18267017452256990446 21524375 3 18409729526236335095 2334 1 17689999359063910313 23402539 116 18271232820971709558 23463225 33 18265051336472109105 23558518 356 17754736362114436008 23559900 14 18272652385764005744 238 59 17540212542536510277 2748010 2 18266457594511217252 335352 9 18338797806224436244 34934 24 18410006680649908896 350125 39 18193846074251607049 352729 6 18339086019968047069 474 4 18267869389464815905 5104073 3 18410293596849238937 6138700 20 18051134692443154630 69090 78 18411978078917367111 7364860 26 18053101718691874671 7832392 63 18411416254461661734 81228 2 17976242858017729057 8272917 22 18125725587214907253 8809292 202 18335143115330909042 9709674 26 18340492269491184110 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.11 6.58 3.37 0.75 0.02 1.39 0 -2.87 0 -0.04 0 -0.18 0.5 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 886.769 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 207 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.19 10 0.31 11 0.31 12 0.19 13 -0.15 14 0.19 15 -0.15 16 0.37 17 0.37 18 0.19 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 0.15 23 0.15 3 -0.19 30 0.15 31 0.15 4 -0.19 5 -0.84 6 -0.62 7 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 5 cation 1 6 acceptor 6 6 7 8 9 10 11 rings 6 8 10 12 14 18 19 rings 6 9 11 13 15 20 21 rings 21 0 0 0 0 0 0 0 1 1