PC-Compounds ::= { { id { id cid 60131999 }, 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 }, element { o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 9, 4, 5, 9, 6, 12, 13, 8, 10, 8, 14, 18, 19, 11, 11, 20, 21, 15, 22, 16, 23, 24, 25, 26, 17, 27, 17, 28, 29 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 32917, 10, -4 }, { -13091, 10, -4 }, { -5057, 10, -4 }, { 6016, 10, -4 }, { -1747, 10, -3 }, { 17587, 10, -4 }, { 35629, 10, -4 }, { 2931, 10, -3 }, { -3964, 10, -4 }, { 20404, 10, -4 }, { 9718, 10, -4 }, { -29171, 10, -4 }, { -17767, 10, -4 }, { 4734, 10, -3 }, { -4117, 10, -3 }, { -29764, 10, -4 }, { -41466, 10, -4 }, { 39064, 10, -4 }, { 28006, 10, -4 }, { 30493, 10, -4 }, { 10734, 10, -4 }, { -29273, 10, -4 }, { -8863, 10, -4 }, { 4417, 10, -3 }, { 55168, 10, -4 }, { 51687, 10, -4 }, { -50268, 10, -4 }, { -30006, 10, -4 }, { -50805, 10, -4 } }, y { { 7492, 10, -4 }, { -27425, 10, -4 }, { -5729, 10, -4 }, { 2208, 10, -4 }, { 1629, 10, -4 }, { -3422, 10, -4 }, { 11157, 10, -4 }, { 5478, 10, -4 }, { -19532, 10, -4 }, { -17644, 10, -4 }, { -25293, 10, -4 }, { -4598, 10, -4 }, { 14963, 10, -4 }, { 20285, 10, -4 }, { 2512, 10, -4 }, { 22073, 10, -4 }, { 15847, 10, -4 }, { 2852, 10, -4 }, { 16783, 10, -4 }, { -21502, 10, -4 }, { -36008, 10, -4 }, { -14842, 10, -4 }, { 20064, 10, -4 }, { 28727, 10, -4 }, { 14888, 10, -4 }, { 24259, 10, -4 }, { -2308, 10, -4 }, { 32448, 10, -4 }, { 21386, 10, -4 } }, z { { 15271, 10, -4 }, { -4804, 10, -4 }, { -349, 10, -4 }, { 1537, 10, -4 }, { -7, 10, -3 }, { 1714, 10, -4 }, { -8692, 10, -4 }, { 3771, 10, -4 }, { -2415, 10, -4 }, { 141, 10, -4 }, { -1843, 10, -4 }, { 4277, 10, -4 }, { -4148, 10, -4 }, { -552, 10, -3 }, { 4545, 10, -4 }, { -388, 10, -3 }, { 466, 10, -4 }, { -14947, 10, -4 }, { -14184, 10, -4 }, { 567, 10, -4 }, { -3177, 10, -4 }, { 786, 10, -3 }, { -7726, 10, -4 }, { 692, 10, -4 }, { -88, 10, -4 }, { -14742, 10, -4 }, { 8004, 10, -4 }, { -7083, 10, -4 }, { 684, 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 "03958A9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485055, 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 { 30448, 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 18409732854493462141", "10608611 8 18120090585632318141", "10980938 120 18340484474077874163", "11132069 177 18260829255182845213", "11543360 7 14907886219606074369", "11615756 256 18268151946483569937", "12173636 292 18267019647233224916", "12390115 104 18269857426235443496", "13140716 1 18049724323781987353", "13380535 21 18342179985543606126", "14026960 21 18335144167708536253", "14123255 52 18410294739616532948", "14415576 193 18337955567190142453", "14648413 74 17905044755539169323", "15219456 202 18265333907055772993", "15342168 16 18408887308940752469", "16945 1 18339354279172242847", "17134986 127 18410297991096362006", "1741750 31 18342455967367460408", "17834072 32 18337956791599193844", "1798214 55 18412823586195517240", "18186145 218 18060143093871227505", "204376 136 18411139151318553193", "20645477 56 18268997647377457432", "20671657 1 18336831875345064830", "21501502 16 18412254051946701742", "21524375 3 18413385423641613114", "22620623 9 17488180602456289991", "23227448 37 18196374942601054636", "23559900 14 18046905983306494843", "2748010 2 18265336110126180071", "44154327 71 18408044004791239356", "449060 62 18339929225090576217", "458136 41 18270978850860197219", "474 4 18336547101622441697", "4921388 177 15841260549735621157", "495365 180 17981584002080119981", "5104073 3 18189905219105004673", "58051976 378 18412544288592990165", "6333272 397 18408044013233272821", "633830 44 18057891251414065133", "7097593 13 17823956992856698506", "7364860 26 18126563410142105662", "7808743 9 18265616661965016412", "81228 2 17765982179569807362", "81539 233 18335137553242668070", "9999458 23 18187931604027980286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32815, 10, -2 }, { 807, 10, -2 }, { 279, 10, -2 }, { 84, 10, -2 }, { 113, 10, -2 }, { 116, 10, -2 }, { -13, 10, -2 }, { -649, 10, -2 }, { -23, 10, -2 }, { 42, 10, -2 }, { 61, 10, -2 }, { 47, 10, -2 }, { -15, 10, -2 }, { -9, 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 { 697357, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1817, 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, 21, 20, 12, 9, 10, 3, 5, 22, 13, 6, 18, 17, 16, 14, 11, 19, 7, 15, 8, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.11", "4 -0.51", "5 0.12", "6 0.44", "7 0.06", "8 0.51", "9 0.62" } }, { 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 3 4 6 9 10 11 rings", "6 5 12 13 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 2 } } }