PC-Compounds ::= { { id { id cid 1134 }, 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, 27, 28, 29, 30, 31 }, element { o, o, o, o, o, n, n, c, c, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 17, 17, 17 }, aid2 { 9, 11, 8, 26, 12, 28, 14, 16, 9, 13, 14, 14, 16, 27, 10, 11, 18, 10, 19, 20, 21, 12, 22, 23, 24, 15, 25, 16, 17, 29, 30, 31 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 10, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 12, below 22, parity any, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 15074, 10, -4 }, { 3486, 10, -3 }, { 35762, 10, -4 }, { -14334, 10, -4 }, { -44834, 10, -4 }, { -6188, 10, -4 }, { -29436, 10, -4 }, { 2828, 10, -3 }, { 7639, 10, -4 }, { 13931, 10, -4 }, { 26494, 10, -4 }, { 38544, 10, -4 }, { -9361, 10, -4 }, { -16412, 10, -4 }, { -21834, 10, -4 }, { -33157, 10, -4 }, { -2503, 10, -3 }, { 33657, 10, -4 }, { 8743, 10, -4 }, { 12869, 10, -4 }, { 9505, 10, -4 }, { 24112, 10, -4 }, { 40659, 10, -4 }, { 47464, 10, -4 }, { -1067, 10, -4 }, { 43739, 10, -4 }, { -36966, 10, -4 }, { 2779, 10, -3 }, { -31073, 10, -4 }, { -15988, 10, -4 }, { -30631, 10, -4 } }, y { { 3266, 10, -4 }, { -8484, 10, -4 }, { 21673, 10, -4 }, { -25644, 10, -4 }, { 6563, 10, -4 }, { -495, 10, -3 }, { -9488, 10, -4 }, { -9213, 10, -4 }, { -84, 10, -2 }, { -13641, 10, -4 }, { 445, 10, -3 }, { 8955, 10, -4 }, { 7777, 10, -4 }, { -14201, 10, -4 }, { 12255, 10, -4 }, { 3078, 10, -4 }, { 26002, 10, -4 }, { -16157, 10, -4 }, { -15769, 10, -4 }, { -24479, 10, -4 }, { -9126, 10, -4 }, { 12095, 10, -4 }, { 2079, 10, -4 }, { 98, 10, -2 }, { 1436, 10, -3 }, { -485, 10, -3 }, { -15981, 10, -4 }, { 20788, 10, -4 }, { 31397, 10, -4 }, { 319, 10, -2 }, { 25488, 10, -4 } }, z { { -8008, 10, -4 }, { 19535, 10, -4 }, { -13011, 10, -4 }, { -9672, 10, -4 }, { 2469, 10, -4 }, { -2571, 10, -4 }, { -3593, 10, -4 }, { 7062, 10, -4 }, { -4134, 10, -4 }, { 8645, 10, -4 }, { 64, 10, -3 }, { -7425, 10, -4 }, { 1998, 10, -4 }, { -5583, 10, -4 }, { 3891, 10, -4 }, { 938, 10, -4 }, { 882, 10, -3 }, { 496, 10, -4 }, { -12178, 10, -4 }, { 9756, 10, -4 }, { 1762, 10, -3 }, { 8148, 10, -4 }, { -15679, 10, -4 }, { -1152, 10, -4 }, { 4345, 10, -4 }, { 17962, 10, -4 }, { -5695, 10, -4 }, { -1851, 10, -3 }, { 1455, 10, -4 }, { 10659, 10, -4 }, { 18214, 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 "0000046E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 395057, 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 { 50752, 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 { "10498660 4 18272089422118411701", "11132069 177 17989480806243866419", "11640471 11 18261123997002329636", "12173636 292 18272928298029795237", "12251169 10 18336818698195405722", "12553582 1 17767114672457684735", "13538477 17 18410849992661408182", "13965767 371 17547573682358263488", "14739800 52 18199733904075726232", "14787075 74 17826810423014733475", "15279307 12 18408885135529038250", "15342168 16 17241622782417982484", "15669948 3 18271240629048264839", "15775835 57 18408046220957278276", "16945 1 18201714076496729943", "17846911 113 18131061602885211353", "1813 80 17679862610045860338", "18186145 218 18040712580499579646", "201361 129 18260834778457722104", "20510252 161 17988927717530283753", "20559304 39 18410290268618530584", "20715895 44 17829881041581023381", "2255824 54 17967531251550772226", "23048698 100 17968095304598352561", "23236772 104 18261675981714158083", "23402539 116 18059273397786036261", "23557571 272 17059200621967696946", "23559900 14 17988369174155305446", "23598291 2 18334851702100640246", "23598294 1 18269833280066637275", "2748010 2 17911811180372264167", "4340502 62 17168152260541370969", "4409770 3 15956674773216660582", "474 4 17677903511878682412", "53812653 8 18341619204627316373", "7097593 13 18191290586159693794", "7364860 26 17340125551139193151", "7615 1 18335404795061600774", "77492 1 18334006211744208182", "88987 49 18059848493690932990", "9981440 41 17544479013220963856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31054, 10, -2 }, { 722, 10, -2 }, { 224, 10, -2 }, { 114, 10, -2 }, { 49, 10, -2 }, { 35, 10, -2 }, { 26, 10, -2 }, { 262, 10, -2 }, { 35, 10, -2 }, { -71, 10, -2 }, { -27, 10, -2 }, { 11, 10, -1 }, { -3, 10, -2 }, { -187, 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 { 650208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1763, 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, 46, 26, 50, 55, 33, 51, 65, 9, 41, 15, 40, 14, 20, 23, 49, 6, 24, 66, 19, 57, 18, 37, 29, 7, 32, 54, 42, 47, 30, 31, 39, 8, 22, 56, 4, 63, 5, 62, 43, 17, 13, 2, 53, 48, 34, 45, 3, 27, 36, 60, 25, 58, 64, 44, 10, 38, 59, 35, 11, 16, 52, 61, 21, 28, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "11 0.28", "12 0.28", "13 -0.04", "14 0.69", "15 -0.12", "16 0.62", "17 0.14", "2 -0.68", "25 0.15", "26 0.4", "27 0.37", "28 0.4", "3 -0.68", "4 -0.57", "5 -0.57", "6 -0.47", "7 -0.49", "8 0.28", "9 0.58" } }, { 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 { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "6 6 7 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }