PC-Compounds ::= { { id { id cid 59972531 }, 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 }, element { o, o, o, c, c, c, c, c, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 5, 17, 12, 18, 17, 8, 10, 11, 7, 9, 7, 15, 16, 19, 9, 20, 21, 13, 22, 14, 23, 13, 14, 24, 25, 17, 26, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 4, lbottom 20, right 9, rtop 21, rbottom 5, parity opposite, type planar } }, 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 }, conformers { { x { { 24538, 10, -4 }, { -5776, 10, -3 }, { 4081, 10, -3 }, { -1672, 10, -3 }, { 21224, 10, -4 }, { 44525, 10, -4 }, { 30605, 10, -4 }, { -2153, 10, -4 }, { 7122, 10, -4 }, { -21879, 10, -4 }, { -25354, 10, -4 }, { -44302, 10, -4 }, { -3567, 10, -3 }, { -39144, 10, -4 }, { 47936, 10, -4 }, { 54606, 10, -4 }, { 37622, 10, -4 }, { -66008, 10, -4 }, { 28047, 10, -4 }, { 76, 10, -3 }, { 4304, 10, -4 }, { -15563, 10, -4 }, { -21502, 10, -4 }, { -39638, 10, -4 }, { -45274, 10, -4 }, { 58305, 10, -4 }, { 53272, 10, -4 }, { 64869, 10, -4 }, { 53577, 10, -4 }, { -76402, 10, -4 }, { -6497, 10, -3 }, { -64219, 10, -4 } }, y { { -10057, 10, -4 }, { 5024, 10, -4 }, { -25868, 10, -4 }, { -1189, 10, -4 }, { 3616, 10, -4 }, { 9348, 10, -4 }, { 13101, 10, -4 }, { -3398, 10, -4 }, { 626, 10, -3 }, { 11402, 10, -4 }, { -11691, 10, -4 }, { 2987, 10, -4 }, { 1349, 10, -3 }, { -9605, 10, -4 }, { -3555, 10, -4 }, { 20353, 10, -4 }, { -1407, 10, -3 }, { -6149, 10, -4 }, { 23606, 10, -4 }, { -13849, 10, -4 }, { 16695, 10, -4 }, { 19814, 10, -4 }, { -21566, 10, -4 }, { 23306, 10, -4 }, { -18193, 10, -4 }, { -6737, 10, -4 }, { 25778, 10, -4 }, { 16526, 10, -4 }, { 27458, 10, -4 }, { -2735, 10, -4 }, { -14208, 10, -4 }, { -9605, 10, -4 } }, z { { 955, 10, -4 }, { 444, 10, -4 }, { 2172, 10, -4 }, { 578, 10, -4 }, { -287, 10, -4 }, { -1226, 10, -4 }, { -1348, 10, -4 }, { 645, 10, -4 }, { -299, 10, -4 }, { 3648, 10, -4 }, { -2542, 10, -4 }, { 482, 10, -4 }, { 3599, 10, -4 }, { -259, 10, -3 }, { -62, 10, -4 }, { -2444, 10, -4 }, { 1109, 10, -4 }, { -2833, 10, -4 }, { -2302, 10, -4 }, { 1439, 10, -4 }, { -1362, 10, -4 }, { 6342, 10, -4 }, { -4971, 10, -4 }, { 6045, 10, -4 }, { -5101, 10, -4 }, { 63, 10, -4 }, { -11866, 10, -4 }, { -2258, 10, -4 }, { 5829, 10, -4 }, { -2383, 10, -4 }, { 4511, 10, -4 }, { -13072, 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 "03931BB300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601023, 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 { 20298, 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 { "10595046 47 18412825806656413105", "10912923 1 18131073710107992097", "10968037 39 18412545448893373997", "12107183 9 17764030164225434216", "12236239 1 18411136927095251577", "13073987 5 18412546483527006761", "13167823 11 18412824668310881006", "13533116 47 18341611499213647746", "13760787 19 18272369810636993774", "14251732 16 18338237175759186683", "14341114 176 18410581690401940469", "14461889 52 18189896589993441530", "14528608 73 18340491157569401708", "15196674 1 18411137996262734785", "15242433 33 18412545426711733687", "15250474 111 18271229599525471214", "17834072 33 18412261744179705758", "17844677 252 18337678520361955492", "1813 80 17022906731003527260", "18335252 98 18262243334684538179", "19427546 62 18189338042966741874", "200 152 18201998828976443241", "20645477 70 18411419467124027710", "21065198 48 18342462508328592520", "21267235 1 18340775866044569278", "220451 1 18060139864488552015", "23081809 10 18059853953016209817", "23402539 116 18130782348723370277", "23402655 69 18341332270947593686", "23536379 177 18411136922847692241", "23557571 272 14548752693881752737", "23559900 14 18269268122378576865", "239999 70 18272376348099750278", "29717793 49 17917717881401284572", "300161 21 18409161138542983236", "3004659 81 18410857625398554786", "33824 294 18333730213515542298", "34797466 226 17489315230111360268", "3545911 37 18409731785141219436", "4073 2 18041284369158268274", "4214541 1 18411700946137086793", "42630746 31 18409448086062357538", "42788 4 18410856564335780949", "474 4 17968663834300165588", "5104073 3 18411421682894142873", "522135 26 18408886222498220266", "542803 24 18260830410096362261", "6025842 7 18410857655642797598", "7495541 125 17632290211727875889", "77779 3 18410857646408959784", "8272917 22 18411704270879585062", "90127 26 17895481323433420473", "9709674 26 18409737274289148602", "9971528 1 17894634742782893796" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1498, 10, -2 }, { 182, 10, -2 }, { 64, 10, -2 }, { 741, 10, -2 }, { 45, 10, -2 }, { 0, 10, 0 }, { -77, 10, -2 }, { -9, 10, -1 }, { -234, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { -69, 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 { 750558, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1975, 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, 6, 5, 7, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.14", "17 0.71", "18 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "4 0.03", "5 0.08", "6 -0.14", "7 -0.15", "8 -0.18", "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 { 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 1 5 6 7 15 17 rings", "6 4 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }