9576089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 2 6 8 9 20 9 7 17 18 7 12 13 9 14 10 15 16 11 19 21 22 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 8 6 -1 2 1 7 5 6 9 14 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 0.8311 1.1307 -2.007 -2.9806 -2.7042 -0.3853 -1.755 2.1955 -2.3309 3.4272 4.5786 -0.0018 -0.4456 -1.7038 1.9093 2.3545 -2.7983 -3.6282 3.3872 -2.3603 5.4437 4.6792 0.3413 0.4302 1.7367 0.538 -1.7127 -1.0008 -0.6141 -0.543 0.5805 0.3009 -0.0572 -1.8919 -1.2118 -0.3902 -0.7683 -1.4887 -1.9272 -1.4368 1.2514 2.5223 0.5951 -0.9983 0.1507 1.6134 0.3887 -1.2804 0.297 -0.0626 0.4891 -0.6396 -0.2448 -0.6455 -0.066 0.4464 -1.1368 1.5607 -1.6718 -0.1111 -0.6949 0.6266 -1.1721 -0.0807 -0.1139 0.4631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00921E9900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.2849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17632298960697602740 12162725 195 17968668215066178244 12932764 1 17132112429292720966 14325111 11 18334581243788695406 15775835 57 17240197712026433093 18186145 218 18335712611331220206 190213 19 18259985976976982086 1986462 14 18334301971998410374 20112054 60 18341898489065314920 20201158 50 17917715682235649454 20711985 327 15195570117441619680 21293036 1 17275100626655890814 23380061 127 18113900506760922198 23402539 116 18411414016762679887 3248919 1 18411984633142988518 42627469 27 17095247999262901800 528716 315 18409459089161895596 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 207.64 6.77 1.28 1.02 5.75 0.05 -0.13 -0.18 1.24 -1.23 -0.1 -0.06 -0.15 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 377.501 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 34 44 6 30 5 45 39 17 18 27 14 37 28 38 22 2 12 36 41 29 7 8 9 35 3 42 19 13 40 33 24 32 15 25 21 11 43 10 20 4 26 23 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 0.11 10 -0.29 11 -0.3 17 0.36 18 0.36 19 0.15 2 -0.5 20 0.5 21 0.15 22 0.15 3 -0.65 4 -0.57 5 -0.99 6 0.19 7 0.33 8 0.33 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 9 anion 11 2 2 0 0 0 0 0 1 1