68740 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 15 15 8 8 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 6 7 10 10 10 11 11 12 13 13 14 14 15 16 4 5 8 12 6 7 9 12 12 19 22 23 24 25 13 14 15 15 16 13 17 18 16 20 21 26 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.3683 -2.4863 -0.5571 -1.64 -0.5597 -2.3938 -2.6566 0.9609 -3.5415 1.6525 3.6558 -0.7789 0.257 2.3856 2.4443 3.626 0.1045 0.1357 -0.6897 1.9876 2.1018 -1.635 -0.3594 -3.2101 -3.521 4.4987 1.6247 -0.7651 -0.4625 2.3207 2.0384 -2.3344 -0.7877 1.9763 0.0091 -0.7294 0.1939 -0.1584 -0.9986 -1.351 0.1873 -0.7632 -2.0702 -0.8272 -1.4181 -2.1272 0.8142 3.2921 2.9585 -2.8777 -1.0505 -0.9802 0.1243 -0.0927 1.5393 0.841 -1.4258 0.2806 -1.7006 0.7238 0.64 -0.3134 -0.4198 0.1524 -0.6286 0.6467 -0.9303 0.5633 -0.4542 -1.7044 1.6619 1.2853 -1.7423 0.9768 -1.7002 0.2558 -2.0826 1.1618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -42.5649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11086676 242 18412272726426958040 11132069 177 18342175531598723056 13764800 53 17773597113767519072 14614273 12 18264487274006113893 14817 1 11658370669995510573 15375462 189 18260271884001746611 15775835 57 18117568327380340896 16945 1 18343867705790177683 18175812 5 15482674584590236166 18186145 218 17458061543113647350 200 152 18261663814330531246 20525323 117 18270396088153781750 21501502 16 18410015416413318664 23402539 116 18410566267121957935 23419403 2 18049685724832361612 23557571 272 18060143090177614352 23598294 1 18266178331632626906 2748010 2 18052253191667074250 353137 74 18114174186155543987 81228 2 18270128902549167273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.92 5.34 2.14 1.2 1.88 0.89 -0.19 -1.84 0.04 -1.02 0.19 -0.33 0.11 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 554.699 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 5 7 6 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.24 10 0.05 11 -0.57 12 0.28 13 0.26 14 -0.3 15 0.04 16 0.08 19 0.4 2 1.24 20 0.15 21 0.15 22 0.5 23 0.5 24 0.5 25 0.5 26 0.15 3 -0.68 4 -0.77 5 -0.77 6 -0.77 7 -0.77 8 -0.7 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 15 cation 4 1 4 5 8 anion 4 2 6 7 9 anion 5 10 11 14 15 16 rings 16 0 0 0 0 0 0 0 1 1