12051810 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 37 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 11 12 16 21 19 7 13 22 9 19 27 9 11 10 11 14 12 12 15 16 23 24 17 25 18 26 28 29 18 30 31 20 32 33 34 35 36 37 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 37 -0.18 -2.0301 3.9126 2.4724 1.6647 0.6717 0.3384 -2.0506 -0.1489 -2.5368 -0.5996 -1.607 2.4209 -2.9462 -3.9179 3.8649 -4.3216 -4.8067 1.9283 2.624 5.2475 1.8911 1.9838 2.3882 -2.5936 -4.3207 0.249 4.4366 4.3156 -5.0143 -5.8776 3.6263 2.7093 2.0556 5.2242 5.8419 5.7049 -2.3813 2.6107 -2.1435 1.4443 -0.4084 2.2656 -0.0735 -0.9724 1.1738 0.3274 -1.2324 1.4641 -0.7401 -2.0453 0.559 -1.0281 -1.8122 -0.5119 2.3282 3.6315 -2.4556 -1.0026 -1.6256 0.0847 -3.0691 1.5643 3.1339 -1.2551 -0.1561 -2.6455 -0.3315 3.6223 3.7713 4.4598 -3.3172 -2.7165 -1.6133 -0.1983 0.2444 -0.1026 -1.0192 -0.0249 0.2135 0.0051 -0.074 0.1168 0.0435 -0.0977 0.1437 1.1521 -0.1692 0.0664 0.778 -0.1457 -0.0277 -0.3611 -0.067 -0.4763 -0.8209 1.6285 1.8728 -0.2615 0.1573 0.533 1.6853 0.2894 -0.2193 -0.0095 -0.504 1.0143 -0.4992 -1.1488 0.4047 -1.0042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7E56200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5506 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341325669746747247 10411042 1 18410856529633424054 10967382 1 18194401319397579129 10989021 7 18409164424129557225 1100329 8 18268434529614714057 11578080 2 17531788208872175388 11680986 33 18189059857159611219 12236239 1 17749958748069222158 12553582 1 18262507092346282778 13140716 1 18410580608645097721 138480 1 18410292523413401536 14178342 30 17914627059404819113 14790565 3 16900752909124565072 14955137 171 18049185300891172008 15042514 8 18049718512886771786 15196674 1 18338233881856841699 15442244 35 18410573985177876961 15536298 74 18339640156427076480 16945 1 18339647733361153813 17492 89 18338797943648493979 17804303 29 18343017753084259083 1813 80 18113891633701165738 18186145 218 17531237396601657715 19591789 44 18338517551266876751 20559304 39 18337668719525881624 20600515 1 18057046796667516680 20645477 70 18263073469878615887 20739085 24 18190201095133646273 21029758 27 18261680268017516974 21033648 29 17559370510237423698 21267235 1 18410017624432742683 21501502 16 18411420656819211281 221490 88 18262806283946791443 2297311 6 18269844108296336614 2334 1 18195243541220354913 23366157 5 18041558160791783772 23402539 116 18270391681586226367 23463225 33 18409726309400568065 23557571 272 18057327189185595582 23559900 14 18412255142809723160 2748010 2 18267301118152292725 312423 11 18335996332201286801 335352 9 18339079281649663213 34934 24 17981886655234586285 350125 39 18409168800991934317 4409770 3 17394154444373796100 5104073 3 18337677524746844419 59755656 215 18266463286050279636 7364860 26 18339078310849988368 9709674 26 18335702809646560923 9981440 41 17688025736119808208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.73 8.8 3.59 0.76 0.99 1.88 0.06 -5.74 -0.38 3.43 -0.34 0.43 -0.05 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 852.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 18 16 2 23 26 12 8 9 14 25 24 19 5 3 11 21 4 22 17 6 7 10 15 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.09 11 0.47 12 0.47 13 0.37 14 -0.15 15 -0.15 16 0.28 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.06 21 0.28 22 0.4 25 0.15 26 0.15 27 0.37 3 -0.56 30 0.15 31 0.15 4 -0.57 5 -0.87 6 -0.54 7 0.11 8 0.09 9 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 7 8 9 10 11 12 rings 6 8 10 14 15 17 18 rings 21 0 0 0 0 0 0 0 1 19