PC-Compounds ::= { { id { id cid 7735 }, 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, 24, 25, 26 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 9, 25, 10, 26, 6, 8, 9, 11, 5, 7, 10, 12, 6, 13, 14, 17, 18, 8, 15, 16, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 24, 25, 26 }, conformers { { x { { 37175, 10, -4 }, { -37093, 10, -4 }, { 14378, 10, -4 }, { -14397, 10, -4 }, { -9641, 10, -4 }, { 4656, 10, -4 }, { -4677, 10, -4 }, { 9622, 10, -4 }, { 28493, 10, -4 }, { -28516, 10, -4 }, { 14611, 10, -4 }, { -14633, 10, -4 }, { -10139, 10, -4 }, { -16183, 10, -4 }, { -7843, 10, -4 }, { -4887, 10, -4 }, { 782, 10, -3 }, { 4867, 10, -4 }, { 10119, 10, -4 }, { 1618, 10, -3 }, { 2894, 10, -3 }, { 32077, 10, -4 }, { -32245, 10, -4 }, { -28886, 10, -4 }, { 3706, 10, -3 }, { -37046, 10, -4 } }, y { { 4433, 10, -4 }, { -4649, 10, -4 }, { -2685, 10, -4 }, { 2738, 10, -4 }, { -10727, 10, -4 }, { -13912, 10, -4 }, { 13968, 10, -4 }, { 10785, 10, -4 }, { -5875, 10, -4 }, { 5924, 10, -4 }, { -1826, 10, -4 }, { 187, 10, -3 }, { -10607, 10, -4 }, { -18848, 10, -4 }, { 23383, 10, -4 }, { 15553, 10, -4 }, { -23328, 10, -4 }, { -155, 10, -2 }, { 10669, 10, -4 }, { 18892, 10, -4 }, { -641, 10, -3 }, { -15396, 10, -4 }, { 15258, 10, -4 }, { 6828, 10, -4 }, { 4522, 10, -4 }, { -5094, 10, -4 } }, z { { 1935, 10, -4 }, { -1582, 10, -4 }, { 2503, 10, -4 }, { -259, 10, -3 }, { 3008, 10, -4 }, { -133, 10, -3 }, { 1246, 10, -4 }, { -309, 10, -3 }, { -2386, 10, -4 }, { 2286, 10, -4 }, { 13455, 10, -4 }, { -13542, 10, -4 }, { 13972, 10, -4 }, { -375, 10, -4 }, { -3398, 10, -4 }, { 12105, 10, -4 }, { 3315, 10, -4 }, { -12188, 10, -4 }, { -14054, 10, -4 }, { 295, 10, -4 }, { -13311, 10, -4 }, { 166, 10, -3 }, { -2056, 10, -4 }, { 1319, 10, -3 }, { 11658, 10, -4 }, { -11296, 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 "00001E3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 123483, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 { "10219947 1 18410577270801439086", "10857977 72 18409722954714683417", "11062470 55 17489870440206114240", "12032990 46 18410582772707585103", "12932764 1 15841257160657926414", "14325111 11 18411419470980781192", "14993402 34 18408042918032280886", "15310529 11 15051737434649237446", "16945 1 18260277334114304013", "193761 8 17761775473798414341", "20201158 50 18335140882100843851", "21040471 1 18337955713340278245", "21293036 1 18408322193932981870", "23235685 24 18410288099253889992", "23402539 116 18342446028739297574", "23402655 69 18194100942908499261", "23552423 10 18042969972149388774", "2748010 2 18121222235988433294", "29004967 10 18335426725006384697", "5084963 1 18342739602554517305", "528886 8 18411695495612403330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 19406, 10, -2 }, { 51, 10, -1 }, { 137, 10, -2 }, { 65, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 37365, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 117, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 8, 6, 5, 7, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 -0.68", "10 0.28", "2 -0.68", "25 0.4", "26 0.4", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 32, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "6 3 4 5 6 7 8 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 } } }