6404645 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 34 35 36 7 7 7 7 7 6 6 6 6 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 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 6 10 11 6 9 4 7 9 14 21 7 8 12 13 14 22 23 24 25 26 27 15 28 16 29 18 17 30 17 31 32 19 33 20 34 21 35 36 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -1.1843 0.914 -0.3653 0.9827 3.6056 -0.4243 -1.061 -2.4991 1.5575 -1.571 -1.5718 -3.1951 -3.1895 2.995 -4.5816 -4.5759 -5.2718 3.6799 5.0698 5.7286 4.9576 -1.5638 -0.8844 -2.5809 -0.775 -2.4834 -1.7639 -2.672 -2.6618 -5.1235 -5.1135 -6.3513 3.1808 5.6391 6.8113 5.4228 -2.0269 -0.9293 1.5265 1.4664 1.4159 -0.8352 0.3768 0.5361 0.2476 -2.6415 -2.6523 0.6133 0.6129 0.2073 0.767 0.7668 0.8438 -1.0005 -0.9651 0.2595 1.4107 -3.7335 -2.3723 -2.3307 -3.3179 -3.2465 -1.9135 0.5581 0.5547 0.8275 0.8265 0.9636 -1.9641 -1.8898 0.3111 2.3909 0.0003 0.0073 0.004 0.0055 0.002 0.0057 0.004 0.0007 0.0072 -1.2523 1.2474 1.2071 -1.2088 0.0022 1.2038 -1.2122 -0.0057 -0.0022 -0.0066 -0.0069 -0.0026 -1.1662 -2.0626 -1.5363 1.5949 1.1226 2.0323 2.1588 -2.1579 2.1431 -2.1539 -0.0083 -0.0021 -0.0099 -0.0104 -0.0027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061BA2500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 88.5458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822290232403809256 10014705 185 18335134336570587356 10366900 7 17275103933960108960 10906281 52 18059029331679555068 11089746 13 17704069608218625976 11315181 36 17917711336040053720 11405975 8 18411134775501162042 11578080 2 17272839059928345578 12236239 1 17846497002954078221 12403814 3 17749105604028107277 12788726 201 17560250124051013176 12969540 114 18115009849631856951 13140716 1 18338239396051777944 13533116 47 17775004527917765846 13583140 156 17313103059720884497 13675066 3 17822015323946303600 14790565 3 18341055103475785369 15099037 51 18409165502219213060 15196674 1 18410855494672743842 15375358 24 18060144240970452046 17349148 13 18060140933571470144 17980427 23 17970062460657097500 19141452 34 18411981381916068486 19489759 90 15339119022205286457 200 152 16917065564096668500 204376 136 18409168801118132139 20602899 9 16630807737739119239 20645477 56 18186798097607072740 20645477 70 18340486660807305486 21033648 144 18271230733792183812 21033648 29 18187629302391159901 21033650 10 16557374603326173976 21236236 1 18339361967754871135 21267235 1 18337961082867069266 22182313 1 18128845038572552183 22224240 67 18334583430480742579 23227448 37 18114184197713690372 23402539 116 17917989456114744453 23536379 177 16272209656643680692 23559900 14 18343298206755630032 23569914 2 15144022946109360556 23569943 247 17485945042167814686 300161 21 18410005568543562008 335352 9 18410856543335744022 34797466 226 16081668693902082582 34934 24 18408317805009285218 350125 39 18266464398288027267 3545911 37 18408606968235937988 3759504 43 17821447967240678139 404807 14 15332123723224375774 4214541 1 18410575127961034914 4340502 62 16588030069628791873 5104073 3 18337386162792263672 542803 24 17632296765748047704 559249 180 18409160022316099706 59755656 520 18413107256317150239 69090 78 18412543201945035094 9709674 26 18272657805680216414 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.27 11.86 2.14 1.05 7.93 1.68 0 -4.23 0.03 -0.48 0 -1.39 0.23 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 888.892 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 7 8 4 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.84 10 0.37 11 0.37 12 -0.15 13 -0.15 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.16 28 0.15 29 0.15 3 -0.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.31 5 -0.62 6 0.41 7 0.31 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 5 acceptor 3 2 4 9 cation 6 2 3 4 6 7 9 rings 6 5 14 18 19 20 21 rings 6 8 12 13 15 16 17 rings 21 0 0 0 0 0 0 0 1 1