9607543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 10 11 12 12 14 14 15 16 17 13 8 14 9 14 5 15 6 16 17 16 17 9 11 12 11 13 15 18 13 19 20 21 22 23 24 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 4 -1 5 15 10 22 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 -0.4796 -3.1635 -4.531 1.7416 3.1113 3.6798 5.2038 -2.4202 -3.2011 -0.4555 -1.042 -2.647 -1.2533 -4.4999 1.0011 3.9909 4.9645 -0.4629 -3.2824 -5.0221 -5.0294 1.4667 3.7276 5.7511 -3.3292 2.0384 0.0541 0.5639 0.445 -0.7501 0.9553 0.8986 -0.2345 -0.4372 0.8307 -1.4981 -1.5948 1.496 -0.5062 1.4561 -0.3882 1.7479 -2.3776 1.8551 1.8616 -1.5013 2.5036 -1.1269 -0.0172 0.011 0.0093 -0.0417 -0.0134 0.0418 0.0028 0.0053 0.0045 -0.0069 -0.0001 -0.002 -0.0078 0.0145 -0.0137 -0.0367 0.0502 0.0013 -0.0028 0.9089 -0.8728 0.017 -0.0811 0.0917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0092997700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.5972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.614 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18408320007868773509 10411042 1 17618223253015299791 10616163 171 18339081626623276406 12107183 9 17759235202933691816 12173636 292 18410849979776298711 12236239 1 17821727247304113680 12346645 44 18336544932748242835 12390115 104 18128835061875102913 12500047 106 18341609360726018650 12592029 89 18336266730257466107 13167823 11 18334573555850139082 13380535 76 18413673495577398703 13544592 145 18270412598620316126 138480 1 17689998929789636226 14123255 52 18409446959968633667 15042514 8 18192437587536552731 15196674 1 18410575089248404418 15375358 24 18273498987693612486 17539 30 17913196844075655239 200 152 16487255469345593457 20300324 65 18131064957307488469 204376 136 18410295783298626675 20510252 161 18343306972161109825 20645477 56 18410576210129302180 20645477 70 16988575563390950574 21065198 57 18339642351862025560 21267235 1 18408895048218371562 212916 134 18270662221802873202 21478907 32 17907856559123222119 21524375 3 18335139773967658907 22224240 67 18411992364833286075 23366157 5 17899139312825531083 23402539 116 18343576352378156557 23402655 69 18336548304803861964 23558518 356 17827356901937191106 23559900 14 18272932726736903368 245318 6 16377208890324802420 3004659 81 18335708192353594446 3071541 12 17907863903437553207 351380 180 18343862216811599284 3545911 37 18412829092749493220 366044 4 18409729556232592899 4214541 1 18410574002737625632 474229 33 18410294735669822587 5104073 3 18408602587057976162 532947 4 18127136273239314398 559249 180 18409443662209541762 573450 72 18334845143743452346 58051976 100 18333734645504982334 6138700 20 18123474874102444198 633830 44 18200313199903860367 6430166 295 18410008819269283152 69090 78 18410571799139944918 7364860 26 18124314896252877383 77779 3 18410013264845219136 9709674 26 18342464780878365446 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.13 10.13 2.49 0.59 9.29 2.04 0 -5.1 -0.09 -1.43 0.01 -0.03 0.05 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 5 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.11 10 0.09 11 -0.15 12 -0.15 13 0.11 14 0.56 15 0.3 16 0.04 17 0.37 18 0.15 19 0.15 2 -0.36 22 0.06 23 0.15 24 0.15 3 -0.36 4 -0.65 5 0.77 6 -0.71 7 -0.57 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 7 16 cation 3 6 7 17 cation 5 2 3 8 9 14 rings 5 5 6 7 16 17 rings 6 8 9 10 11 12 13 rings 17 0 0 0 1 1 0 0 1 1