10511982 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 8 8 7 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 9 14 10 14 6 26 27 5 6 15 16 7 8 12 17 11 13 9 18 10 11 19 20 21 22 23 24 25 28 29 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 3 4 12 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 2.4589 3.3094 -4.4224 -2.1312 -0.6869 -3.0249 -0.1907 0.1614 1.4902 1.9758 1.1594 -2.6094 -1.0979 3.6085 -2.2165 -2.5226 -2.9705 -0.2002 1.5624 -3.3237 -2.5647 -1.6338 -0.579 -1.9504 -1.4544 -4.714 -4.5063 4.0143 4.3702 -1.6832 0.4505 -0.4802 0.0331 0.1974 -0.3809 1.4422 -0.9073 -0.7283 0.4901 1.5967 -1.7251 2.6245 -0.9297 -0.7219 0.947 0.3755 -1.8751 2.5484 -2.0455 -2.5117 -1.6607 3.4855 2.4124 2.9336 0.4033 -1.1799 -1.4 -0.9642 0.2891 -0.4401 0.0525 0.8125 0.4645 -0.3789 0.039 0.5709 0.2453 -0.171 -0.2848 -0.977 -0.0748 -0.1473 1.6081 1.2758 -1.1694 0.9016 -0.614 -1.7449 -0.2156 -1.4684 -0.5115 -0.7259 0.9131 0.4691 0.7894 -1.0503 0.6401 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A0666E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18188216403119162324 11401426 45 18408879663771903520 11471102 20 18334293197263939541 11578080 2 17845067671971336113 11769659 78 18201715163023261566 12202030 40 16915958270267727612 14128692 85 18272368723778048667 14576447 43 18198053879713638199 14993402 34 18343024414657649959 15477762 27 18266456688642473767 15757776 16 18409725188050373238 16945 1 18262248797508151720 18186145 218 17313097562299758963 200 152 18335698321616421134 20201158 50 18186804694402506746 20645477 70 18411981394817093527 20871998 184 18199187282769753397 21296965 67 18411417306586477769 21501502 16 18190747431857855568 221490 88 17974856378166434315 2334 1 17687757442339238424 23388829 49 18410295826100794956 23402539 116 18335975411637309382 23402655 69 18407758127546663029 23557571 272 18059577936816364344 23598291 2 18128820931432056045 2748010 2 17758977195690038360 353137 74 18186795846891150713 7364860 26 17985543600843908737 8030462 33 18042137491797691462 81228 2 18262241010374150905 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 5.88 2.07 0.8 1.39 0.99 0.01 -2.63 0.75 0.24 0.25 0.25 -0.13 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 575.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 6 8 5 9 3 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 0.08 11 -0.15 13 0.14 14 0.56 18 0.15 19 0.15 2 -0.36 26 0.36 27 0.36 3 -0.99 4 0.14 5 -0.14 6 0.27 7 -0.14 8 -0.15 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 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 9 10 14 rings 6 5 7 8 9 10 11 rings 14 1 0 1 0 0 0 0 1 1