PC-Compounds ::= { { id { id cid 473368 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { s, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 3, 4, 5, 10, 10, 15, 5, 6, 7, 8, 11, 9, 12, 9, 13, 14, 16 }, order { single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 14638, 10, -4 }, { 11515, 10, -4 }, { 26025, 10, -4 }, { -396, 10, -4 }, { -26, 10, -3 }, { -12631, 10, -4 }, { -12483, 10, -4 }, { -24681, 10, -4 }, { -24611, 10, -4 }, { 22885, 10, -4 }, { -12933, 10, -4 }, { -12609, 10, -4 }, { -34107, 10, -4 }, { -33979, 10, -4 }, { 35847, 10, -4 }, { 32014, 10, -4 } }, y { { -16902, 10, -4 }, { 14542, 10, -4 }, { -4925, 10, -4 }, { -7246, 10, -4 }, { 6818, 10, -4 }, { -14109, 10, -4 }, { 13701, 10, -4 }, { -7095, 10, -4 }, { 6811, 10, -4 }, { 8406, 10, -4 }, { -24983, 10, -4 }, { 2458, 10, -3 }, { -12489, 10, -4 }, { 12304, 10, -4 }, { -7561, 10, -4 }, { 1459, 10, -3 } }, z { { 6, 10, -4 }, { 9, 10, -4 }, { -13, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -1, 10, -3 }, { -2, 10, -3 }, { -1, 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 "0007391800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 237104, 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 { 20317, 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 { "12524768 44 18268714909131722695", "12897270 3 18410292544539779703", "14325111 11 18410856572567168801", "16945 1 18410856564008622887", "193761 8 15384155731448694311", "19973954 147 18410858737209314151", "20201158 50 18410853239667259430", "21040471 1 18410856589741574848", "23402655 69 18268413660927545453", "23552423 10 18333733545623926974", "241688 4 18049163272040600000", "2748010 2 17977948217315579791", "369184 2 17988641925768412401", "5084963 1 18272370892620475747", "528886 8 18411132545669453579", "66348 1 18338798909820170734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19968, 10, -2 }, { 362, 10, -2 }, { 181, 10, -2 }, { 61, 10, -2 }, { 16, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 23, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 417086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.07", "10 0.44", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.4", "16 0.06", "2 -0.63", "3 -0.48", "4 0.1", "5 0.18", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 4, 10, -1 } }, { 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 { "4", "1 3 donor", "3 2 3 10 cation", "6 1 2 3 4 5 10 rings", "6 4 5 6 7 8 9 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 2 } } }