PC-Compounds ::= { { id { id cid 16760131 }, 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 }, element { p, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10 }, aid2 { 2, 3, 4, 9, 23, 24, 8, 21, 22, 7, 8, 11, 12, 9, 13, 14, 10, 15, 16, 17, 18, 19, 20 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 6, bottom 10, below 15, parity clockwise, 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, 23, 24 }, conformers { { x { { -247, 10, -2 }, { -25585, 10, -4 }, { -35425, 10, -4 }, { -25833, 10, -4 }, { 31347, 10, -4 }, { 16315, 10, -4 }, { 315, 10, -3 }, { 28708, 10, -4 }, { -8948, 10, -4 }, { 40971, 10, -4 }, { 16155, 10, -4 }, { 16948, 10, -4 }, { 22, 10, -2 }, { 3099, 10, -4 }, { 2698, 10, -3 }, { -8135, 10, -4 }, { -9214, 10, -4 }, { 43216, 10, -4 }, { 39352, 10, -4 }, { 49814, 10, -4 }, { 39525, 10, -4 }, { 23564, 10, -4 }, { -33265, 10, -4 }, { -4499, 10, -3 } }, y { { -1213, 10, -4 }, { 4955, 10, -4 }, { 7349, 10, -4 }, { -16018, 10, -4 }, { -13934, 10, -4 }, { 5552, 10, -4 }, { -126, 10, -4 }, { -307, 10, -4 }, { 5295, 10, -4 }, { 8448, 10, -4 }, { 16437, 10, -4 }, { 3869, 10, -4 }, { 2263, 10, -4 }, { -11056, 10, -4 }, { -58, 10, -3 }, { 2823, 10, -4 }, { 16222, 10, -4 }, { 9153, 10, -4 }, { 18598, 10, -4 }, { 4413, 10, -4 }, { -17669, 10, -4 }, { -20018, 10, -4 }, { 2693, 10, -4 }, { 5547, 10, -4 } }, z { { -99, 10, -4 }, { -14943, 10, -4 }, { 832, 10, -3 }, { 947, 10, -4 }, { 1469, 10, -4 }, { 3806, 10, -4 }, { -1617, 10, -4 }, { -3173, 10, -4 }, { 5894, 10, -4 }, { -604, 10, -4 }, { 2382, 10, -4 }, { 14637, 10, -4 }, { -12274, 10, -4 }, { -862, 10, -4 }, { -14, 10, -1 }, { 16538, 10, -4 }, { 5104, 10, -4 }, { 10098, 10, -4 }, { -4389, 10, -4 }, { -5663, 10, -4 }, { -3333, 10, -4 }, { -1016, 10, -4 }, { -20609, 10, -4 }, { 7108, 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 "00FFBD4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -300146, 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 { 30482, 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 { "11062470 55 18202568375556682024", "12932764 1 17821721741108639057", "14325111 11 18412829092343194458", "14390081 3 16008463231183833556", "14577589 140 17132119039373918717", "18186145 218 18335704927455347062", "190213 19 18131353024906075996", "20281407 28 15841552963877664640", "20645477 56 18040147405663564845", "20645477 70 18338795611570552958", "22169311 21 18336255799818430602", "22485316 2 18410573993878594338", "3248919 1 18272927211329053674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18706, 10, -2 }, { 736, 10, -2 }, { 116, 10, -2 }, { 89, 10, -2 }, { 232, 10, -2 }, { 43, 10, -2 }, { 22, 10, -2 }, { -27, 10, -2 }, { 1, 10, -1 }, { 5, 10, -2 }, { -11, 10, -2 }, { -61, 10, -2 }, { -14, 10, -2 }, { -9, 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 { 32552, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1243, 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 "2012.02.08" }, value ivec { 1, 22, 12, 18, 2, 10, 9, 19, 3, 21, 20, 6, 15, 23, 14, 8, 4, 7, 16, 13, 5, 17, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1.24", "2 -0.77", "21 0.36", "22 0.36", "23 0.5", "24 0.5", "3 -0.77", "4 -0.7", "5 -0.99", "8 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 { 4, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "4 1 2 3 4 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }