6094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 6 21 8 22 7 9 5 6 10 8 9 7 11 12 13 14 15 16 17 18 19 20 1 1 1 1 2 1 1 2 1 1 2 1 1 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 1.8265 -3.1854 0.9204 -0.3186 -1.0782 1.0597 1.6255 -2.557 -0.4167 -0.9778 3.1015 -2.9052 -2.9015 -0.9534 -0.3066 -1.8265 -1.3254 3.6398 3.3811 3.4308 2.7639 -2.7529 -1.8317 0.3362 1.6955 -0.8092 0.349 -0.7166 0.548 0.3092 1.5658 -2.1503 0.7041 1.1791 -0.5719 2.5054 -2.961 -2.1888 -2.3725 0.2262 1.7635 0.2778 -1.6062 1.0174 0.1445 0.8437 -0.0642 -0.1363 -0.2588 0.0224 0.0518 -0.4327 -0.2168 -0.1746 0.2208 -1.0013 -0.9816 -0.305 0.1261 0.5167 -1.1888 -0.604 0.2229 1.1738 0.2476 1.3863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017CE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410858720462052617 12524768 44 18341049635950229886 13380535 21 18338808891509042878 13380535 76 18411410747997505918 161256 15 18267590108973553436 16945 1 18409442609251223908 193761 8 17545319034949221940 20588541 1 18410856572756813100 21040471 1 18410852191689808596 23235685 24 18411974784566941120 2334 1 17833265702820428364 23402655 69 18195506144480611061 23552423 10 17972592466344059484 241688 4 17977383828706480488 2748010 2 18120928413176185548 29004967 10 18260269629064567225 5084963 1 17986659377386013059 528862 383 18334288734545142186 528886 8 18339354262129341880 53812653 166 18342735269032853032 63268167 104 18341607092846038849 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 3.8 1.95 0.68 0.18 0.73 0.03 -0.72 0.59 -0.13 -0.08 0.22 -0.04 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 434.227 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 0.14 11 0.14 14 0.15 2 -0.68 21 0.45 22 0.4 3 -0.62 4 -0.14 5 -0.14 6 0.08 7 0.17 8 0.42 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 6 3 4 5 6 7 9 rings 11 0 0 0 0 0 0 0 1 3