PC-Compound ::= { id { id cid 4115966 }, 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, 32, 33 }, element { cl, s, s, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 24, 11, 12, 17, 20, 19, 9, 9, 19, 20, 30, 18, 20, 16, 11, 13, 14, 15, 13, 19, 26, 16, 27, 21, 28, 21, 18, 22, 23, 29, 24, 31, 25, 32, 25, 33 }, order { single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -88591, 10, -4 }, { 15542, 10, -4 }, { -33777, 10, -4 }, { -4809, 10, -4 }, { 81717, 10, -4 }, { 75056, 10, -4 }, { -11589, 10, -4 }, { -32514, 10, -4 }, { 72596, 10, -4 }, { 35235, 10, -4 }, { 32515, 10, -4 }, { 11814, 10, -4 }, { 23119, 10, -4 }, { 48776, 10, -4 }, { 42863, 10, -4 }, { 59063, 10, -4 }, { -48675, 10, -4 }, { -45973, 10, -4 }, { -1861, 10, -4 }, { -2572, 10, -3 }, { 56113, 10, -4 }, { -61807, 10, -4 }, { -56818, 10, -4 }, { -72357, 10, -4 }, { -69917, 10, -4 }, { 22881, 10, -4 }, { 50846, 10, -4 }, { 40642, 10, -4 }, { 63913, 10, -4 }, { -8244, 10, -4 }, { -63655, 10, -4 }, { -55025, 10, -4 }, { -78151, 10, -4 } }, y { { -9088, 10, -4 }, { -12741, 10, -4 }, { -16177, 10, -4 }, { 20165, 10, -4 }, { -5609, 10, -4 }, { 15308, 10, -4 }, { -2297, 10, -4 }, { 9582, 10, -4 }, { 3005, 10, -4 }, { 4013, 10, -4 }, { -9703, 10, -4 }, { 3891, 10, -4 }, { 1171, 10, -3 }, { 8153, 10, -4 }, { -19263, 10, -4 }, { -1305, 10, -4 }, { -7499, 10, -4 }, { 6219, 10, -4 }, { 7965, 10, -4 }, { -1318, 10, -4 }, { -14864, 10, -4 }, { -12471, 10, -4 }, { 15259, 10, -4 }, { -3312, 10, -4 }, { 10377, 10, -4 }, { 22543, 10, -4 }, { 18828, 10, -4 }, { -29898, 10, -4 }, { -22443, 10, -4 }, { -11906, 10, -4 }, { -23177, 10, -4 }, { 25973, 10, -4 }, { 1748, 10, -3 } }, z { { -221, 10, -4 }, { 104, 10, -4 }, { 251, 10, -4 }, { 151, 10, -4 }, { -238, 10, -4 }, { -123, 10, -4 }, { 301, 10, -4 }, { -4, 10, -4 }, { -154, 10, -4 }, { 65, 10, -4 }, { 2, 10, -3 }, { 197, 10, -4 }, { 17, 10, -3 }, { 5, 10, -4 }, { -81, 10, -4 }, { -98, 10, -4 }, { 51, 10, -4 }, { -65, 10, -4 }, { 294, 10, -4 }, { 162, 10, -4 }, { -136, 10, -4 }, { 6, 10, -4 }, { -227, 10, -4 }, { -158, 10, -4 }, { -273, 10, -4 }, { 221, 10, -4 }, { 4, 10, -3 }, { -114, 10, -4 }, { -213, 10, -4 }, { 387, 10, -4 }, { 99, 10, -4 }, { -319, 10, -4 }, { -4, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003ECDFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610171, 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 { 45887, 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 { "100830 39 18338234848204228837", "10299344 5 18410856559850909591", "10319688 140 16629697119874542798", "10595046 47 18410856516705973641", "10968037 39 18410292506449446439", "11315181 36 18273498971035963385", "11524674 6 16773794814574735015", "11719270 70 18272649026741085710", "12166972 35 18412263956758542929", "12236239 1 18413389817276709619", "12516196 113 18273494567745113929", "12838862 33 18337936957118064723", "13533116 47 13758085047631705212", "13685833 64 18410294709736202723", "13885169 127 18410292484969705477", "14123256 10 18408886239250880022", "14170010 4 18335139813123608948", "14251764 18 18411136939420951759", "14251764 46 16805041822048468723", "14933364 13 18411419505372226545", "15183329 4 18335417946483647947", "15461852 350 17060328627389800797", "15840311 113 18335143120617744612", "15849732 13 18343301474413073581", "16120349 18 18335419114488366868", "18006028 8 17917992776071730009", "18335252 98 18411140229455863611", "18681886 176 18341606049269109169", "20238998 120 18407758131642248812", "21049683 271 18341613749972358936", "21130935 74 18270963440428173819", "21150785 3 18131632291989963187", "21267235 1 18411985753907977973", "21315763 28 18410011035277436941", "22224240 67 17676205784151926570", "232437 2 18410856564045961910", "23522609 53 18192743105160158564", "23536379 177 18410575067973794361", "23559900 14 18341606057738185721", "249057 3 16008754636082669431", "3004659 81 18260546723090123056", "335352 9 18410012160516443471", "33684 2 18333448742073935666", "34797466 226 17418098724251545836", "3545911 37 18411417314875485129", "4073 2 18041284373753935442", "4325135 7 18335139795769302894", "4340502 62 16515402959281553314", "444735 82 18335703892801765508", "4463277 17 18411418401818806580", "59755656 520 17167859789874077803", "67123 10 18410855477714225903", "8209 1 18410573989446418437", "999808 66 17968388918265933379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49151, 10, -2 }, { 2569, 10, -2 }, { 175, 10, -2 }, { 6, 10, -1 }, { 362, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 179, 10, -2 }, { -31, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 3, 10, -2 }, { 2, 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 { 1063715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2728, 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, 6, 10, 5, 2, 9, 7, 3, 4, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "11 0.04", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.13", "17 0.04", "18 0.23", "19 0.71", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.08", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.49", "8 -0.57", "9 0.91" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "5 2 10 11 12 13 rings", "5 3 8 17 18 20 rings", "6 10 11 14 15 16 21 rings", "6 17 18 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 3 } }