PC-Compounds ::= { { id { id cid 56608514 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { o, o, o, o, c, c, c, c, h, h, h, h }, isotope { { aid 9, value 2 }, { aid 10, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6 }, aid2 { 7, 11, 8, 12, 7, 8, 6, 7, 9, 8, 10 }, order { single, single, single, single, double, double, double, single, single, single, single } }, stereo { planar { left 5, ltop 7, lbottom 9, right 6, rtop 8, rbottom 10, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { -2781, 10, -3 }, { 27869, 10, -4 }, { -22208, 10, -4 }, { 22391, 10, -4 }, { -5333, 10, -4 }, { 5029, 10, -4 }, { -19068, 10, -4 }, { 19129, 10, -4 }, { -3983, 10, -4 }, { 3453, 10, -4 }, { -37128, 10, -4 }, { 37184, 10, -4 } }, y { { -9529, 10, -4 }, { 9759, 10, -4 }, { 12584, 10, -4 }, { -12322, 10, -4 }, { -4615, 10, -4 }, { 3861, 10, -4 }, { 802, 10, -4 }, { -54, 10, -3 }, { -15374, 10, -4 }, { 14611, 10, -4 }, { -6459, 10, -4 }, { 6684, 10, -4 } }, z { { -1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "035FC70200000001" }, { 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 { 135616, 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 { 30561, 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 { "12932764 1 17489581290070059078", "14325111 11 18410575080405041379", "14390081 3 18413387661330019904", "15310529 11 18343580758930102023", "19973954 147 18411139112685368772", "21040471 1 18410575128003213442", "23552423 10 18261395507433256746", "29004967 10 18333454257007070648", "3248919 1 18409439276271998162", "5460574 1 9223237346680379746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 14116, 10, -2 }, { 436, 10, -2 }, { 114, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 272218, 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 { 852, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2 } } } } }, 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 { "12", "1 -0.65", "10 0.15", "11 0.5", "12 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.14", "6 -0.14", "7 0.71", "8 0.71", "9 0.15" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 7 anion", "3 2 4 8 anion" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 2, covalent-unit 1, tautomers 1 } } }