PC-Compounds ::= { { id { id cid 12329 }, 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, 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, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 11, 10, 12, 9, 10, 6, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 { { 4192, 10, -3 }, { -42155, 10, -4 }, { 33317, 10, -4 }, { -32853, 10, -4 }, { 6641, 10, -4 }, { -6738, 10, -4 }, { 18626, 10, -4 }, { -18706, 10, -4 }, { 31898, 10, -4 }, { -31862, 10, -4 }, { 55141, 10, -4 }, { -55229, 10, -4 }, { 7237, 10, -4 }, { 7085, 10, -4 }, { -738, 10, -3 }, { -709, 10, -3 }, { 18618, 10, -4 }, { 17867, 10, -4 }, { -1879, 10, -3 }, { -17941, 10, -4 }, { 62149, 10, -4 }, { 5761, 10, -3 }, { 55998, 10, -4 }, { -62499, 10, -4 }, { -57327, 10, -4 }, { -561, 10, -2 } }, y { { 7598, 10, -4 }, { -7406, 10, -4 }, { -13779, 10, -4 }, { 13686, 10, -4 }, { -3895, 10, -4 }, { 3604, 10, -4 }, { 5595, 10, -4 }, { -5861, 10, -4 }, { -1627, 10, -4 }, { 1487, 10, -4 }, { 2234, 10, -4 }, { -1636, 10, -4 }, { -10333, 10, -4 }, { -10542, 10, -4 }, { 9952, 10, -4 }, { 10342, 10, -4 }, { 11771, 10, -4 }, { 12147, 10, -4 }, { -12138, 10, -4 }, { -12308, 10, -4 }, { 10592, 10, -4 }, { -3638, 10, -4 }, { -388, 10, -3 }, { -9768, 10, -4 }, { 415, 10, -3 }, { 4658, 10, -4 } }, z { { 779, 10, -4 }, { 904, 10, -4 }, { -283, 10, -4 }, { -327, 10, -4 }, { -1263, 10, -4 }, { -1248, 10, -4 }, { -1001, 10, -4 }, { -795, 10, -4 }, { -246, 10, -4 }, { -5, 10, -3 }, { 1894, 10, -4 }, { 1635, 10, -4 }, { -10126, 10, -4 }, { 7458, 10, -4 }, { -10174, 10, -4 }, { 7408, 10, -4 }, { -10053, 10, -4 }, { 7754, 10, -4 }, { -9773, 10, -4 }, { 8035, 10, -4 }, { 2637, 10, -4 }, { -7003, 10, -4 }, { 10928, 10, -4 }, { 2362, 10, -4 }, { -7412, 10, -4 }, { 10542, 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 "0000302900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 108244, 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 { 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 { "11062470 55 18131351912367024100", "114248 4 18410855473013063753", "14123238 8 18410856568229724188", "1420 363 18259991478276447234", "14251718 22 18409166636058839667", "15501527 16 18341052913770087817", "17834072 33 18335422417059273852", "17834076 25 14908183053285361676", "18522853 276 18413672413635835225", "190213 19 17748829613603151551", "20279233 1 17967822647548359314", "20645477 70 18271247110681734070", "20719005 15 18410575093258288260", "20767249 13 15646770097918376207", "22485316 2 18409445886327107887", "23402539 116 18411412934662990799", "42 15 18408324380213831719", "42788 4 18411700993339262665", "449060 50 18341611538232083908", "522135 26 11527952253338966780" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 1256, 10, -2 }, { 1, 10, 0 }, { 6, 10, -1 }, { 3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -12, 10, -2 }, { 108, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 7, 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 { 416608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 8, 45, 12, 33, 32, 48, 20, 42, 14, 34, 11, 13, 4, 43, 24, 36, 26, 46, 9, 16, 31, 19, 3, 50, 37, 18, 30, 28, 47, 23, 27, 22, 2, 21, 10, 5, 40, 6, 15, 17, 39, 29, 7, 35, 25, 44, 41, 49 } } } } }, 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 0.66", "11 0.28", "12 0.28", "2 -0.43", "3 -0.57", "4 -0.57", "7 0.06", "8 0.06", "9 0.66" } }, { 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 { 7, 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 3 acceptor", "1 4 acceptor", "4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 12, 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 } } }