68751998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 12 7 20 5 12 9 18 19 5 6 8 7 9 13 10 11 14 12 11 15 16 17 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 2 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 2.1573 -0.541 -3.7392 -0.0666 0.3454 -1.4417 1.7115 0.8861 -2.3576 2.659 2.2461 -1.8593 -1.7953 0.5737 3.7224 2.9792 -2.5193 -4.0855 -4.3923 3.1299 -2.0634 -1.5172 0.3192 0.8455 -0.5036 1.1154 -0.7712 1.8785 0.0731 0.2556 1.5822 -1.214 2.1449 2.9204 0.0311 2.383 -2.0763 1.2694 -0.453 -2.0658 0.0004 -0.0001 0.0001 0 -0.0002 0.0001 -0.0002 0.0001 0 -0.0001 0 -0.0001 0.0002 0.0002 0 0.0001 -0.0002 0.0003 0.0001 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419127E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.9513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573989520323429 11471102 20 18410288091122995421 12423570 1 12713288000208023998 12524768 44 18408603664620058351 12897270 3 18338518646055918628 13380535 21 18264502826198788931 13380535 76 18337386161980074474 13897977 150 18338513157282938597 14325111 11 18338516460049589569 15775835 57 18338523048355322445 161256 15 18335700503370253788 16945 1 18410575114780779396 17844478 74 17967540077513204425 17990270 104 18410292523228603394 193761 8 14735919701961051015 20201158 50 18409728469347196258 20588541 1 18408325509769196476 20645477 70 18411412891813895375 20871998 22 18054229834770492342 21040471 1 17834394897220284068 21501502 16 18338231695064490271 2334 1 17834114530012839392 23402655 69 18341601625859190637 23463225 33 18337107878269455778 23552423 10 18335702809598659254 241688 4 17978231560845742056 2748010 2 18194115209913824900 5084963 1 18129658599851110481 528886 8 18339074998965947112 53812653 166 18270677679300578336 63268167 104 18411140225192402145 7364860 26 18343864411929991786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 231.12 4.27 1.94 0.59 2.06 0.26 0 -0.25 0 -0.88 0 -0.02 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 510.98 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 123.9 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 -0.15 11 -0.15 12 0.16 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.4 19 0.4 2 -0.62 20 0.45 3 -0.9 5 0.31 6 -0.15 7 0.08 8 -0.15 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 cation 1 3 donor 6 2 4 5 6 9 12 rings 6 4 5 7 8 10 11 rings 12 0 0 0 0 0 0 0 1 19