36937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 22 12 23 7 8 19 5 7 13 14 6 9 8 10 15 16 17 18 11 20 12 21 12 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 -3.0305 -3.0138 3.045 1.8684 0.5715 0.5815 3.0722 1.8864 -0.6502 -0.633 -1.8531 -1.8445 2.0071 1.8126 3.9936 3.0847 2.0397 1.8257 3.8977 -0.6553 -0.6255 -2.8424 -2.8145 -1.3768 1.3991 0.6543 -1.4798 -0.7132 0.693 -0.6279 1.4486 -1.3976 1.3915 -0.692 0.7006 -1.8448 -2.3524 -1.1635 -0.466 1.807 2.3259 1.1742 -2.4848 2.4786 -2.3307 2.3507 0.0424 -0.042 0.3563 0.0607 0.008 -0.0105 -0.3463 -0.0686 0.0366 -0.0378 0.0203 -0.0192 1.0864 -0.6009 -0.0927 -1.4317 -1.0942 0.5853 0.151 0.0714 -0.0739 0.0685 -0.0688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000904900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.1377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411696595214020080 11206711 2 18407478864335659215 12032990 46 18410300245432296883 12524768 44 18268434520739448982 12897270 3 18410855447422647046 12932764 1 17603581876947775292 13380535 21 18338811021627828535 13380535 76 18339357466322735159 13897977 150 18411132507094025029 14325111 11 18410855468829100036 15775835 57 18261962846985504044 16945 1 18266180728023833078 17844478 74 18187939416493857331 17990270 104 18411139130202568750 193761 8 15744444496217820271 19973954 147 18411140238035073284 20201158 50 18341612564565854206 20871998 184 18201441406424678455 21501502 16 18410012139009899662 2334 1 18410856589715116645 23402655 69 18268977706055435669 23463225 33 18335419062869079032 23552423 10 18333453157400516742 23559900 14 18341898429938294342 2748010 2 18410855460159810479 369184 2 18202563994547472304 5084963 1 18271810154628011386 528886 8 18338793425125743928 53812653 166 18341326721607436136 63268167 104 18338802204139175832 6333449 129 18411697677550605247 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 230.23 4.6 1.81 0.61 0.05 0.01 -0.01 -0.05 -0.04 -0.24 0.01 0.09 0 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 492.782 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 0.08 12 0.08 19 0.36 2 -0.53 20 0.15 21 0.15 22 0.45 23 0.45 3 -0.9 4 0.14 5 -0.14 6 -0.14 7 0.27 8 0.41 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 3 cation 1 3 donor 6 3 4 5 6 7 8 rings 6 5 6 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 18