PC-Compounds ::= { { id { id cid 70680604 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10 }, aid2 { 7, 18, 8, 19, 8, 20, 8, 21, 10, 22, 7, 8, 9, 11, 10, 12, 13, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 6, below 12, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 10437, 10, -4 }, { -26704, 10, -4 }, { -16782, 10, -4 }, { -14852, 10, -4 }, { 33987, 10, -4 }, { -2187, 10, -4 }, { 10489, 10, -4 }, { -15467, 10, -4 }, { -2415, 10, -4 }, { 23493, 10, -4 }, { -1689, 10, -4 }, { 10298, 10, -4 }, { -2632, 10, -4 }, { -11219, 10, -4 }, { 6354, 10, -4 }, { 22768, 10, -4 }, { 26266, 10, -4 }, { 18452, 10, -4 }, { -34597, 10, -4 }, { -25034, 10, -4 }, { -23132, 10, -4 }, { 42102, 10, -4 } }, y { { 5157, 10, -4 }, { -5294, 10, -4 }, { 5114, 10, -4 }, { 14589, 10, -4 }, { 4941, 10, -4 }, { -5501, 10, -4 }, { 258, 10, -3 }, { 2376, 10, -4 }, { -19299, 10, -4 }, { -4663, 10, -4 }, { -7292, 10, -4 }, { 12327, 10, -4 }, { -18368, 10, -4 }, { -25046, 10, -4 }, { -25249, 10, -4 }, { -955, 10, -3 }, { -11996, 10, -4 }, { 10267, 10, -4 }, { 95, 10, -4 }, { 10131, 10, -4 }, { 19345, 10, -4 }, { 93, 10, -4 } }, z { { 13819, 10, -4 }, { -5825, 10, -4 }, { 12467, 10, -4 }, { -8821, 10, -4 }, { -4609, 10, -4 }, { -4219, 10, -4 }, { -228, 10, -4 }, { -1475, 10, -4 }, { 2644, 10, -4 }, { -3754, 10, -4 }, { -15052, 10, -4 }, { -5244, 10, -4 }, { 13549, 10, -4 }, { -412, 10, -4 }, { -88, 10, -4 }, { -13518, 10, -4 }, { 3884, 10, -4 }, { 15876, 10, -4 }, { -4059, 10, -4 }, { 13552, 10, -4 }, { -7009, 10, -4 }, { -689, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801C00000001" }, { 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 { 104098, 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 { 561, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12897270 3 18336254687416496583", "13024252 1 15430036612129700891", "14128692 85 13973667469205334188", "14325111 11 18335984186012720262", "14390081 3 17894347761431314596", "15310529 11 18040998423378714058", "16714656 1 18334016115838384214", "20653085 51 18042141898471177612", "21040471 1 18336532850762619978", "21293036 1 18261387892566868159", "23235685 24 18334292067671735999", "23552423 10 18127137368302467678", "29004967 10 17603878779715980088", "369184 2 18410014325327672934", "5084963 1 18342734122060112127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 17645, 10, -2 }, { 369, 10, -2 }, { 133, 10, -2 }, { 101, 10, -2 }, { 195, 10, -2 }, { 49, 10, -2 }, { -3, 10, -1 }, { -64, 10, -2 }, { 72, 10, -2 }, { -34, 10, -2 }, { 4, 10, -2 }, { -15, 10, -2 }, { -2, 10, -1 }, { 5, 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 { 329132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 12, 4, 14, 10, 9, 13, 15, 6, 11, 7, 8, 2, 16, 3, 5 } } } } }, 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 { "13", "1 -0.68", "10 0.28", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "7 0.28", "8 0.84" } }, { 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 { 3, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }