PC-Compounds ::= { { id { id cid 5100198 }, 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 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 17, 4, 28, 6, 7, 6, 27, 6, 8, 9, 10, 11, 12, 18, 13, 19, 15, 20, 16, 21, 14, 22, 14, 23, 24, 17, 25, 17, 26 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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 }, conformers { { x { { 59501, 10, -4 }, { -11932, 10, -4 }, { 1068, 10, -4 }, { -303, 10, -3 }, { -21487, 10, -4 }, { -7312, 10, -4 }, { 14959, 10, -4 }, { -25936, 10, -4 }, { -30634, 10, -4 }, { 2183, 10, -3 }, { 21759, 10, -4 }, { -39533, 10, -4 }, { -44231, 10, -4 }, { -4868, 10, -3 }, { 35623, 10, -4 }, { 35551, 10, -4 }, { 42484, 10, -4 }, { -19051, 10, -4 }, { -27517, 10, -4 }, { 16562, 10, -4 }, { 16432, 10, -4 }, { -43003, 10, -4 }, { -51346, 10, -4 }, { -59265, 10, -4 }, { 40894, 10, -4 }, { 40765, 10, -4 }, { 6743, 10, -4 }, { -9368, 10, -4 } }, y { { 1538, 10, -4 }, { 24562, 10, -4 }, { -7171, 10, -4 }, { 16269, 10, -4 }, { -221, 10, -4 }, { 3005, 10, -4 }, { -5103, 10, -4 }, { -12647, 10, -4 }, { 9113, 10, -4 }, { -2503, 10, -4 }, { -5664, 10, -4 }, { -15739, 10, -4 }, { 602, 10, -3 }, { -6405, 10, -4 }, { -446, 10, -4 }, { -3609, 10, -4 }, { -999, 10, -4 }, { -20073, 10, -4 }, { 18703, 10, -4 }, { -2057, 10, -4 }, { -7691, 10, -4 }, { -25406, 10, -4 }, { 13243, 10, -4 }, { -882, 10, -3 }, { 1577, 10, -4 }, { -4068, 10, -4 }, { 18911, 10, -4 }, { 23305, 10, -4 } }, z { { 14, 10, -4 }, { -8409, 10, -4 }, { 1345, 10, -4 }, { -1863, 10, -4 }, { 405, 10, -4 }, { 26, 10, -4 }, { 1028, 10, -4 }, { -4109, 10, -4 }, { 5278, 10, -4 }, { 12849, 10, -4 }, { -11104, 10, -4 }, { -3748, 10, -4 }, { 5641, 10, -4 }, { 1127, 10, -4 }, { 12535, 10, -4 }, { -11416, 10, -4 }, { 401, 10, -4 }, { -8056, 10, -4 }, { 9317, 10, -4 }, { 22343, 10, -4 }, { -20356, 10, -4 }, { -7279, 10, -4 }, { 9537, 10, -4 }, { 1427, 10, -4 }, { 21824, 10, -4 }, { -20944, 10, -4 }, { -2444, 10, -4 }, { -17704, 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 "004DD2A600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 582854, 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 { 20297, 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 { "11132069 177 18342176652780353029", "11287383 113 17989488550201795986", "12236239 1 17676487241980338314", "128620 24 18040155110676397670", "13214271 11 18131066030759181765", "13533116 47 17603858976181110634", "14386348 63 17775569740696382086", "14573314 32 17417818313867295385", "15048467 5 17632581534853729561", "17804303 29 18202002157612995097", "18186145 218 12107781900337187071", "18222031 100 18339631339217855447", "192875 21 17167869668683584076", "200 152 16805318890177698118", "20279233 1 17632864126411401023", "21033648 29 16702010951307414835", "21267235 1 18339367461059980963", "22854114 59 17060338530513356819", "2297311 6 18131078133681732936", "23402539 116 18334009493289009654", "23557571 272 18343304734615315900", "23559900 14 17846500300876843538", "26918003 58 16917350341829766610", "34934 24 18261669256449402857", "3545911 37 17489871539744265307", "449060 50 17275100660725537323", "474 4 17242183559503307668", "5104073 3 17988931015606653635", "542803 24 17894915126584631726", "7495541 125 18131347536270064496", "77779 3 17489590060462044283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33589, 10, -2 }, { 1132, 10, -2 }, { 142, 10, -2 }, { 104, 10, -2 }, { 429, 10, -2 }, { 48, 10, -2 }, { 5, 10, -2 }, { -132, 10, -2 }, { 78, 10, -2 }, { -147, 10, -2 }, { -38, 10, -2 }, { 78, 10, -2 }, { 6, 10, -2 }, { 8, 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 { 711055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1886, 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 "2010.05.05" }, value ivec { 2, 5, 3, 6, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.18", "18 0.15", "19 0.15", "2 -0.38", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.4", "3 -0.63", "4 -0.47", "5 0.09", "6 0.41", "7 0.18", "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 { "4", "1 4 donor", "3 3 4 6 cation", "6 5 8 9 12 13 14 rings", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }