14130 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 8 8 8 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 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 5 28 12 15 7 7 8 23 6 9 17 7 18 19 10 11 20 21 22 13 24 14 25 13 14 26 27 16 29 30 31 32 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 1 6 9 17 3 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 4.7149 -4.209 2.2346 1.1764 4.8066 3.5726 2.2633 -0.198 6.0844 -1.1433 -0.568 -2.8875 -2.4978 -1.9225 -5.1147 -6.3118 4.8442 3.6169 3.5387 6.0871 6.9563 6.2065 1.3763 -0.8498 0.1162 -3.2155 -2.2215 4.6872 -4.6574 -5.4408 -7.034 -6.809 -5.9998 -1.1507 -0.4647 -1.2508 0.8229 -0.1705 0.729 -0.0398 0.4948 0.6328 1.497 -0.8222 -0.1489 1.1729 -1.1465 0.3418 -0.4971 -0.6993 1.4919 1.239 1.1309 -0.0299 1.3897 1.8082 2.5303 -1.6492 1.9833 -2.1775 -0.6868 0.716 1.1868 0.094 -0.9 -1.3544 0.9453 -0.358 -0.3547 -0.0475 -0.0866 -0.0145 -0.1631 -0.1272 0.1189 0.0134 -0.3428 -0.2806 -0.0637 -0.4201 0.3937 0.7873 -1.0448 -0.8007 0.957 1.0948 0.1026 -0.6617 0.1119 0.1766 -0.4606 0.0223 -0.5892 1.7996 1.3183 -0.2226 1.3577 -0.1012 1.3931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000373200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.9812 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18409449210584147012 11287383 113 16660649582601266036 117890 112 15267350604400154899 12236239 1 18040152902994668116 12390115 104 17702118992633560681 12815109 37 18413388743556023580 12916748 109 18409732846451607812 13533116 47 18114176402933987506 13551218 46 18340485560610219638 13862211 1 18411415133691735247 14123238 8 18410292510449086100 1420 363 18260834799420940130 14251764 18 18343867740788135139 15048467 5 16773802485185488091 15196674 1 18340206271802913550 15242439 84 9295285036660925317 17834076 25 17203611488413508834 18522853 276 18343021086063315576 187816 3 11746935395673636021 19141452 34 17989205979813467239 200 152 18409444782515173117 20645477 56 17775001280363119653 20645477 70 18335699387396428246 21267235 1 18410299086392188942 2297311 6 18130797737327597124 23402539 116 18059849576344412773 23536379 177 16298382448837898765 23557571 272 17917440782791033236 23559900 14 18271518810280944568 26918003 58 18040438810635876963 29717793 49 7853577924490408162 3545911 37 18412826885151939078 42 15 18407760330637960895 42788 4 18411700988912498068 4463277 17 18411983563648970673 5104073 3 18340200770440437984 5374978 207 18341889697625969392 542803 24 16917348138759125712 59755656 520 13182735927417752189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.68 13.82 1.26 0.73 2.04 0.05 0.06 -0.9 3.28 0.04 -0.01 -0.12 -0.09 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 619.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 38 14 17 20 2 29 28 10 21 32 19 8 34 23 27 35 16 37 25 7 36 18 9 30 11 22 31 12 15 24 3 26 5 6 4 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.28 2 -0.36 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.57 4 -0.55 5 0.28 6 0.06 7 0.57 8 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 8 10 11 12 13 14 rings 16 1 0 1 0 0 0 0 1 2