70634346 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 39 8 8 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 1 1 1 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 17 17 18 19 19 19 20 20 20 21 21 21 14 20 16 21 4 5 9 8 7 13 8 9 11 10 15 12 22 19 23 24 14 25 16 26 17 27 16 18 28 18 29 33 30 31 32 34 35 36 37 38 39 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 36 37 38 39 -4.4641 -4.3355 1.1466 0.4943 2.5399 -0.9282 3.2946 -0.8084 0.3395 2.6412 -2.0993 -1.9561 3.1784 -3.2306 4.6878 -3.1645 4.5717 5.3264 2.0968 -4.4832 -4.8473 0.7251 1.8699 3.3815 -2.0819 -1.921 2.6082 5.292 5.069 1.2931 1.6942 2.8863 6.4112 -5.5341 -4.062 -4.0108 -5.7839 -5.0537 -4.1434 1.1188 -1.203 0.269 -0.7399 0.3103 0.7413 -0.724 -0.477 1.1905 -1.9125 1.3576 -1.1835 1.4068 0.6295 -0.6619 -0.5818 1.469 0.4345 -1.6031 2.3246 -2.1652 2.0517 -2.3546 -2.7173 2.2724 -2.1001 2.2209 -1.4572 2.3222 -0.8628 -2.5147 -1.2214 0.4832 2.5697 3.164 2.1994 -2.559 -1.7067 -2.9951 0.4763 -0.9812 -0.2365 -0.8461 -0.253 0.1246 0.3002 -0.6401 0.3644 0.9292 0.5471 -1.0445 -0.8324 0.1289 0.2741 -0.6296 -0.8586 -0.3054 2.32 1.2299 -0.0675 0.8951 0.2938 1.0364 1.1182 -1.6188 -1.2735 0.7026 -1.3106 2.2986 2.7739 2.9767 -0.3255 1.4178 0.6659 2.2104 -0.4719 0.9048 0.0518 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435CB6A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.2027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343297063813969599 10366900 7 17603587443579033128 10912923 1 18334856125705679096 11545043 162 17132112441945559835 11578080 2 18048841248357723884 11796584 16 17131838621428889358 12107183 9 17833548994531038179 12236239 1 18411700985340204388 12403259 415 16630520752144748419 12403814 3 18261675887652561461 12553582 1 18058435668536345791 12616971 3 18260267404466491920 12670546 56 18409441496780880284 12788726 201 18342738550889287043 13167823 11 18410573989451855718 13583140 156 17822300028965748513 13631057 29 18116997904052365179 13760787 19 18410294696450315649 14341114 328 18408041788571985114 14787075 74 18261115213698906528 15196674 1 18343867705816486718 15806764 133 16343701053701198729 1601671 61 17917434185520669936 16752209 62 17988912384322989559 17138139 8 17901086831412862635 17834072 33 18335137617735684414 19050596 39 18409166593404689264 19422 9 18410009931396845975 200 152 18334571373515953902 20279233 1 15719389529719034594 20281475 54 18409441466768655187 20511986 3 18338219523090432317 20645477 70 17531230743744977418 21033648 29 15913318070632354931 21054139 6 18187640370938327106 21065198 48 18410291397804759990 21267235 1 18342183305468715854 21421861 104 18045503015122580754 22182313 1 17202787933272885413 23402539 116 18273213092742094589 23559900 14 17701828687103564070 300161 21 18409442566359651061 34797466 226 16916233316042990228 4214541 1 18343022189891081253 4340502 62 17676782997580851537 474 4 17968660548787321452 5104073 3 18341892987138259066 573450 72 18343015571404207969 633830 44 18260840310470584188 6913067 236 16950830509940284398 8272917 22 18188215282354036066 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 11.26 2.12 1.27 0.6 0.13 0.52 -0.7 -0.24 1.35 0.56 -0.07 0.34 -2.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.832 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 3 13 19 6 20 15 12 8 17 5 16 1 9 14 11 2 18 7 10 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 2 -0.36 20 0.28 21 0.28 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.59 33 0.15 4 -0.71 5 -0.02 7 -0.14 8 0.29 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 4 acceptor 5 3 4 6 8 9 rings 6 5 7 13 15 17 18 rings 6 6 8 11 12 14 16 rings 21 0 0 0 0 0 0 0 1 1