PC-Compounds ::= { { id { id cid 61655002 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15 }, aid2 { 16, 8, 14, 7, 16, 17, 7, 8, 9, 10, 11, 12, 18, 13, 19, 14, 20, 14, 21, 15, 22, 16, 17 }, order { single, single, single, double, single, triple, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 29612, 10, -4 }, { -12246, 10, -4 }, { -53421, 10, -4 }, { 8711, 10, -4 }, { 55397, 10, -4 }, { -12218, 10, -4 }, { 2221, 10, -4 }, { -18982, 10, -4 }, { -19375, 10, -4 }, { 8567, 10, -4 }, { -32901, 10, -4 }, { -33293, 10, -4 }, { 22471, 10, -4 }, { -40056, 10, -4 }, { 29501, 10, -4 }, { 22217, 10, -4 }, { 43794, 10, -4 }, { -14297, 10, -4 }, { 3048, 10, -4 }, { -38167, 10, -4 }, { -38868, 10, -4 }, { 27669, 10, -4 } }, y { { 20948, 10, -4 }, { 17531, 10, -4 }, { -426, 10, -4 }, { 7434, 10, -4 }, { -3655, 10, -4 }, { -2427, 10, -4 }, { -3171, 10, -4 }, { 8042, 10, -4 }, { -12218, 10, -4 }, { -14097, 10, -4 }, { 8717, 10, -4 }, { -11544, 10, -4 }, { -14141, 10, -4 }, { -1076, 10, -4 }, { -341, 10, -3 }, { 7037, 10, -4 }, { -3545, 10, -4 }, { -20431, 10, -4 }, { -22434, 10, -4 }, { 16865, 10, -4 }, { -19158, 10, -4 }, { -22606, 10, -4 } }, z { { -11535, 10, -4 }, { 12641, 10, -4 }, { -2149, 10, -4 }, { -4983, 10, -4 }, { 142, 10, -3 }, { -297, 10, -4 }, { 326, 10, -4 }, { 597, 10, -3 }, { -7189, 10, -4 }, { 6009, 10, -4 }, { 5344, 10, -4 }, { -7813, 10, -4 }, { 6265, 10, -4 }, { -1546, 10, -4 }, { 903, 10, -4 }, { -4555, 10, -4 }, { 1189, 10, -4 }, { -12193, 10, -4 }, { 1023, 10, -3 }, { 10222, 10, -4 }, { -13187, 10, -4 }, { 10684, 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 "03ACC7DA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 396995, 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 { "11401426 45 18408317791950316394", "11471102 20 18040716974403811878", "11578080 2 18123999473670387057", "12236239 1 18411698781425888967", "13288520 33 17989205936494424798", "13760787 5 18410576219209678461", "13862211 1 18114176394602554418", "14115302 16 18341331175245720894", "15342168 16 17460044099901443732", "15536298 74 18341048614201589916", "16945 1 17967814933934710538", "17802600 8 18408038507243688812", "17862501 102 18412259519824535418", "1813 80 18043539317958428398", "18186145 218 17968368039321955598", "18522853 276 18342455941513319008", "192875 21 18407762547179208984", "200 152 18410289211903718187", "20279233 1 15864076437897561155", "20510252 161 17560523885229159809", "20612939 158 18113340847047862276", "21267235 1 18411989065491507871", "2255824 54 18187366536776702362", "2297311 6 17561091297579696064", "23175994 123 16153711990094050646", "23402539 116 17846771910492900247", "23402655 69 18334852771378393133", "23557571 272 17132120108762857280", "23559900 14 18131063892203195408", "26918003 58 18113902667287598091", "34797466 226 17060063692052558652", "3545911 37 18413107247078375494", "474 4 18114465681618309180", "5104073 3 18263083360871456993", "537710 114 18343022207471740601", "57096353 35 18340767169030947695", "67856867 119 18269269243871637796", "77492 1 18411700984817919391", "9971528 1 18409166602622209052", "9981440 41 17473539635055776200" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32721, 10, -2 }, { 929, 10, -2 }, { 163, 10, -2 }, { 94, 10, -2 }, { 72, 10, -2 }, { 46, 10, -2 }, { 1, 10, -2 }, { -23, 10, -2 }, { -62, 10, -2 }, { 79, 10, -2 }, { -9, 10, -2 }, { -21, 10, -2 }, { 19, 10, -2 }, { -124, 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 { 708261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1806, 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, 5, 2, 6, 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 { "21", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.19", "15 0.07", "16 0.49", "17 0.48", "18 0.15", "19 0.15", "2 -0.19", "20 0.15", "21 0.15", "22 0.15", "3 -0.19", "4 -0.62", "5 -0.56", "7 0.31", "8 0.19", "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 { 1, 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 acceptor", "1 5 acceptor", "6 4 7 10 13 15 16 rings", "6 6 8 9 11 12 14 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 1 } } }