PC-Compounds ::= { { id { id cid 58413436 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11 }, aid2 { 5, 8, 8, 10, 25, 5, 6, 7, 12, 13, 14, 15, 16, 17, 18, 19, 20, 9, 10, 21, 11, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 10, rtop 3, rbottom 11, parity same, type planar } }, 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 }, conformers { { x { { 6218, 10, -4 }, { -6721, 10, -4 }, { -38941, 10, -4 }, { 30201, 10, -4 }, { 17943, 10, -4 }, { 32326, 10, -4 }, { 42665, 10, -4 }, { -5394, 10, -4 }, { -16266, 10, -4 }, { -28911, 10, -4 }, { -3312, 10, -3 }, { 28489, 10, -4 }, { 16633, 10, -4 }, { 19221, 10, -4 }, { 33804, 10, -4 }, { 23733, 10, -4 }, { 41143, 10, -4 }, { 44823, 10, -4 }, { 51414, 10, -4 }, { 41368, 10, -4 }, { -13582, 10, -4 }, { -35147, 10, -4 }, { -25677, 10, -4 }, { -42287, 10, -4 }, { -47342, 10, -4 } }, y { { 2578, 10, -4 }, { -15203, 10, -4 }, { 12534, 10, -4 }, { 2543, 10, -4 }, { -5617, 10, -4 }, { 14556, 10, -4 }, { -6278, 10, -4 }, { -3588, 10, -4 }, { 6421, 10, -4 }, { 3108, 10, -4 }, { -11053, 10, -4 }, { 6452, 10, -4 }, { -14109, 10, -4 }, { -9437, 10, -4 }, { 11366, 10, -4 }, { 21334, 10, -4 }, { 20286, 10, -4 }, { -10335, 10, -4 }, { -581, 10, -4 }, { -14693, 10, -4 }, { 1685, 10, -3 }, { -16171, 10, -4 }, { -16702, 10, -4 }, { -11426, 10, -4 }, { 793, 10, -3 } }, z { { -538, 10, -4 }, { 6483, 10, -4 }, { -2262, 10, -4 }, { -421, 10, -3 }, { -18, 10, -4 }, { 5028, 10, -4 }, { -4398, 10, -4 }, { 299, 10, -3 }, { 1831, 10, -4 }, { -1208, 10, -4 }, { -3696, 10, -4 }, { -14321, 10, -4 }, { -6835, 10, -4 }, { 10187, 10, -4 }, { 15402, 10, -4 }, { 4755, 10, -4 }, { 1964, 10, -4 }, { 5545, 10, -4 }, { -7703, 10, -4 }, { -11285, 10, -4 }, { 3245, 10, -4 }, { 5765, 10, -4 }, { -9391, 10, -4 }, { -969, 10, -3 }, { -3904, 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 "037B517C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 178078, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15223, 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 { "10608611 8 18411979204172801784", "11062470 55 18343584031747942012", "12251169 10 11097867292943363984", "12932764 1 17894621543963160356", "14252887 29 9439400259297207084", "14325111 11 18410573998046902537", "14993402 34 17531245084271227983", "15775835 57 18187645769416247331", "18186145 218 18409162199363060092", "190213 19 17203610380422742308", "1986462 14 18410858763184924455", "20201158 50 18272939297609793198", "20281407 28 10087647013170352260", "20645477 70 17846222133404915390", "21119208 17 17775565308189795548", "23402539 116 18411693271093579316", "23402655 69 18343865493950780556", "23559900 14 18343862213138779994", "3248919 1 17022625294586511098", "93112 12 18272653450150497542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20877, 10, -2 }, { 794, 10, -2 }, { 134, 10, -2 }, { 71, 10, -2 }, { 141, 10, -2 }, { 8, 10, -2 }, { 1, 10, -2 }, { 81, 10, -2 }, { -128, 10, -2 }, { -16, 10, -2 }, { 12, 10, -2 }, { 1, 10, -1 }, { -4, 10, -2 }, { 34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 392967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 43, 8, 44, 29, 20, 33, 50, 16, 45, 30, 27, 51, 18, 11, 25, 48, 4, 26, 3, 36, 28, 32, 9, 47, 40, 49, 13, 21, 37, 14, 23, 7, 12, 24, 22, 42, 15, 5, 17, 2, 35, 46, 31, 19, 39, 34, 6, 41, 10 } } } } }, 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 -0.43", "10 -0.06", "11 0.14", "2 -0.57", "21 0.15", "25 0.45", "3 -0.53", "5 0.28", "8 0.71", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "3", "1 2 acceptor", "1 3 donor", "3 4 6 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }