PC-Compounds ::= { { id { id cid 69013381 }, 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, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 5, 11, 7, 24, 11, 5, 6, 7, 8, 9, 17, 15, 16, 10, 18, 10, 19, 20, 12, 13, 14, 21, 22, 23, 25, 26 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { 6261, 10, -4 }, { -698, 10, -3 }, { 12346, 10, -4 }, { -14338, 10, -4 }, { -68, 10, -2 }, { -27696, 10, -4 }, { -8273, 10, -4 }, { -12621, 10, -4 }, { -33516, 10, -4 }, { -25979, 10, -4 }, { 1537, 10, -3 }, { 2952, 10, -3 }, { 3999, 10, -3 }, { 32714, 10, -4 }, { 1567, 10, -4 }, { -14536, 10, -4 }, { -33706, 10, -4 }, { -6812, 10, -4 }, { -43917, 10, -4 }, { -30511, 10, -4 }, { 3952, 10, -3 }, { 50108, 10, -4 }, { 38482, 10, -4 }, { -2985, 10, -4 }, { 43082, 10, -4 }, { 25304, 10, -4 } }, y { { 258, 10, -4 }, { -28346, 10, -4 }, { 9673, 10, -4 }, { -6963, 10, -4 }, { 2593, 10, -4 }, { -4402, 10, -4 }, { -19989, 10, -4 }, { 14712, 10, -4 }, { 7718, 10, -4 }, { 17275, 10, -4 }, { 4377, 10, -4 }, { 1602, 10, -4 }, { 5693, 10, -4 }, { -4203, 10, -4 }, { -18577, 10, -4 }, { -25176, 10, -4 }, { -11752, 10, -4 }, { 22203, 10, -4 }, { 9713, 10, -4 }, { 26711, 10, -4 }, { 1648, 10, -3 }, { 3364, 10, -4 }, { 476, 10, -4 }, { -36688, 10, -4 }, { -6119, 10, -4 }, { -7235, 10, -4 } }, z { { -7139, 10, -4 }, { -4595, 10, -4 }, { 13277, 10, -4 }, { 2771, 10, -4 }, { -404, 10, -3 }, { 5866, 10, -4 }, { 6833, 10, -4 }, { -7758, 10, -4 }, { 2149, 10, -4 }, { -4663, 10, -4 }, { 2655, 10, -4 }, { -121, 10, -3 }, { 8725, 10, -4 }, { -12872, 10, -4 }, { 11415, 10, -4 }, { 14176, 10, -4 }, { 11154, 10, -4 }, { -13073, 10, -4 }, { 4554, 10, -4 }, { -7559, 10, -4 }, { 10552, 10, -4 }, { 5239, 10, -4 }, { 18234, 10, -4 }, { -1591, 10, -4 }, { -15462, 10, -4 }, { -20182, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041D0F8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 391929, 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 { 20297, 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 { "11132069 177 18334014973667409117", "12500047 106 18411696595693665222", "13024252 1 13840259286959262877", "13538477 17 17386010627675764858", "13581323 91 18113900476548211216", "14993402 34 17894353289143797957", "15219456 202 18273498957444101580", "15309172 13 18334297539560388889", "15375358 24 18060414725336822680", "15669948 3 18187933940426405166", "15775835 57 18335419041214907811", "16945 1 17967818258001884425", "18186145 218 18200318710420903052", "19049666 15 18200600181213227840", "19422 9 16950568778738329344", "20279233 1 18202002136058998220", "20510252 161 18412829070874133169", "20524608 308 18341895229153794159", "20645464 45 18343014510463000312", "20645476 183 17313118461484248042", "20645477 56 18409729582107995584", "20645477 70 17203334369182438094", "20871998 184 18336556026643662471", "21501502 16 18122905597186740320", "23388829 49 16971669802766089189", "23402539 116 18340757252294618743", "23419403 2 17037314576850228219", "23526113 38 17917988348113045298", "23557571 272 18267312108968679284", "23559900 14 18342463613184778950", "257057 1 17475788127438415047", "2748010 2 18117284653274762959", "43471831 8 18114179692567836139", "4663303 62 18053386492114038271", "5706482 22 18335130969416454115", "6333449 129 18409443713105122765", "69090 78 18272083924602431895", "7364860 26 17907575827048531999", "77492 1 16877667867840235284", "81228 2 18121490525732426763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27051, 10, -2 }, { 592, 10, -2 }, { 194, 10, -2 }, { 106, 10, -2 }, { 389, 10, -2 }, { 13, 10, -1 }, { -1, 10, -2 }, { -168, 10, -2 }, { -44, 10, -2 }, { -135, 10, -2 }, { 19, 10, -2 }, { 65, 10, -2 }, { -5, 10, -2 }, { 62, 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 { 55914, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 27, 16, 19, 13, 44, 46, 34, 52, 8, 54, 28, 39, 23, 14, 38, 2, 41, 25, 6, 12, 29, 30, 26, 11, 51, 37, 49, 18, 40, 3, 9, 7, 43, 20, 45, 10, 36, 42, 50, 33, 48, 4, 22, 5, 24, 15, 53, 47, 32, 35, 17, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.23", "10 -0.15", "11 0.71", "12 -0.12", "13 0.14", "14 -0.3", "17 0.15", "18 0.15", "19 0.15", "2 -0.68", "20 0.15", "24 0.4", "25 0.15", "26 0.15", "3 -0.57", "4 -0.14", "5 0.08", "6 -0.15", "7 0.42", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 14, 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 } } }