PC-Compounds ::= { { id { id cid 53968399 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 11, 5, 11, 11, 19, 20, 5, 6, 7, 12, 13, 8, 14, 9, 15, 10, 16, 10, 17, 18 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3822, 10, -3 }, { 15443, 10, -4 }, { 34353, 10, -4 }, { -7377, 10, -4 }, { 6811, 10, -4 }, { -14014, 10, -4 }, { -14009, 10, -4 }, { -27284, 10, -4 }, { -27278, 10, -4 }, { -33915, 10, -4 }, { 29052, 10, -4 }, { 8728, 10, -4 }, { 8728, 10, -4 }, { -8951, 10, -4 }, { -8942, 10, -4 }, { -32451, 10, -4 }, { -32442, 10, -4 }, { -44246, 10, -4 }, { 28731, 10, -4 }, { 44408, 10, -4 } }, y { { 21, 10, -4 }, { 2, 10, -4 }, { -15, 10, -4 }, { -7, 10, -4 }, { -12, 10, -4 }, { -12083, 10, -4 }, { 12077, 10, -4 }, { -12076, 10, -4 }, { 12084, 10, -4 }, { 8, 10, -4 }, { 1, 10, -4 }, { -8896, 10, -4 }, { 8856, 10, -4 }, { -21564, 10, -4 }, { 21553, 10, -4 }, { -21478, 10, -4 }, { 21492, 10, -4 }, { 14, 10, -4 }, { -26, 10, -4 }, { -16, 10, -4 } }, z { { 15059, 10, -4 }, { 2618, 10, -4 }, { -11453, 10, -4 }, { -4086, 10, -4 }, { -8685, 10, -4 }, { -1922, 10, -4 }, { -195, 10, -3 }, { 2378, 10, -4 }, { 2349, 10, -4 }, { 4513, 10, -4 }, { 1179, 10, -4 }, { -14829, 10, -4 }, { -14852, 10, -4 }, { -3528, 10, -4 }, { -3579, 10, -4 }, { 4069, 10, -4 }, { 4019, 10, -4 }, { 7864, 10, -4 }, { -19886, 10, -4 }, { -1282, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03377E0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 260203, 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 { 10148, 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 { "10857977 72 18342740740821077437", "11132069 177 18344144799979335185", "12932764 1 17632294571093482894", "13024252 1 14634868639671645821", "14144814 61 18187083957650245428", "15669948 3 18336269049555357030", "18186145 218 15267064757130918844", "190213 19 17894629249266371234", "19422 9 17603307046422660754", "20279233 1 17775281664544692182", "20645464 45 17917988382209097819", "20645477 70 15357965768418547050", "20715346 28 17704354381334392420", "20871998 184 18200882884714596535", "22485316 2 15574714711498919841", "23402539 116 18342446055173681271", "3248919 1 18335134289357621742", "369184 2 17203328905630693511", "77492 1 17676213480479866484", "90316 7 18114457864387804213" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21937, 10, -2 }, { 697, 10, -2 }, { 116, 10, -2 }, { 108, 10, -2 }, { 482, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { 0, 10, 0 }, { 199, 10, -2 }, { -111, 10, -2 }, { 4, 10, -2 }, { 111, 10, -2 }, { 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 "2012.01.18" }, value fval { 43688, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 131, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 2, 20, 6, 10, 15, 14, 18, 17, 16, 7, 9, 5, 12, 13, 8, 11, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.38", "10 -0.15", "11 0.59", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.37", "2 -0.43", "20 0.37", "3 -0.8", "4 -0.14", "5 0.42", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "2", "1 1 acceptor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 2 } } }