PC-Compounds ::= { { id { id cid 11503 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10 }, aid2 { 3, 9, 15, 3, 4, 11, 12, 13, 14, 5, 6, 7, 16, 8, 17, 10, 18, 10, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, conformers { { x { { 33484, 10, -4 }, { 9597, 10, -4 }, { 19799, 10, -4 }, { -4486, 10, -4 }, { -11162, 10, -4 }, { -1098, 10, -3 }, { -24333, 10, -4 }, { -24151, 10, -4 }, { 43058, 10, -4 }, { -30827, 10, -4 }, { 11181, 10, -4 }, { 11273, 10, -4 }, { 18233, 10, -4 }, { 18083, 10, -4 }, { 34835, 10, -4 }, { -6206, 10, -4 }, { -5883, 10, -4 }, { -29531, 10, -4 }, { -29207, 10, -4 }, { 41868, 10, -4 }, { 53226, 10, -4 }, { 42079, 10, -4 }, { -41081, 10, -4 } }, y { { -131, 10, -4 }, { -301, 10, -4 }, { -212, 10, -4 }, { -125, 10, -4 }, { -12121, 10, -4 }, { 12035, 10, -4 }, { -11958, 10, -4 }, { 122, 10, -2 }, { 41, 10, -3 }, { 202, 10, -4 }, { -9132, 10, -4 }, { 8338, 10, -4 }, { -9061, 10, -4 }, { 8616, 10, -4 }, { 7954, 10, -4 }, { -21661, 10, -4 }, { 21451, 10, -4 }, { -21298, 10, -4 }, { 21668, 10, -4 }, { 9528, 10, -4 }, { 344, 10, -4 }, { -83, 10, -2 }, { 331, 10, -4 } }, z { { -2825, 10, -4 }, { -9222, 10, -4 }, { 2234, 10, -4 }, { -4309, 10, -4 }, { -1842, 10, -4 }, { -2187, 10, -4 }, { 2748, 10, -4 }, { 2404, 10, -4 }, { 8128, 10, -4 }, { 487, 10, -3 }, { -15557, 10, -4 }, { -15794, 10, -4 }, { 8533, 10, -4 }, { 8531, 10, -4 }, { -8889, 10, -4 }, { -3439, 10, -4 }, { -4053, 10, -4 }, { 4674, 10, -4 }, { 4063, 10, -4 }, { 14073, 10, -4 }, { 4082, 10, -4 }, { 1469, 10, -3 }, { 8447, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002CEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 164355, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18342179989880342673", "12251169 10 18409730677203044436", "12932764 1 17632855330761250230", "13024252 1 14562528466686894861", "14325111 11 18340771455355593574", "15219456 202 17916876715976991734", "20645464 45 17989211438357957095", "20871998 184 18200882880261386671", "21119208 17 10735879473809250120", "23402539 116 18271798030615752021", "23552423 10 17683259314531994749", "2748010 2 17976560316420330357", "369184 2 18341895182051169399", "75552 356 18408888455401172771" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 632, 10, -2 }, { 121, 10, -2 }, { 84, 10, -2 }, { 714, 10, -2 }, { 1, 10, -2 }, { -2, 10, -2 }, { 7, 10, -2 }, { 196, 10, -2 }, { -103, 10, -2 }, { 2, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 400014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 4, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 -0.15", "15 0.36", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.14", "23 0.15", "3 0.27", "4 -0.14", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 1 cation", "1 1 donor", "6 4 5 6 7 8 10 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }