PC-Compounds ::= { { id { id cid 637566 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 11, 29, 3, 4, 12, 13, 5, 14, 15, 7, 8, 6, 16, 9, 10, 17, 18, 19, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop 2, lbottom 7, right 8, rtop 20, rbottom 11, 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 }, conformers { { x { { 42204, 10, -4 }, { 505, 10, -4 }, { -938, 10, -3 }, { 15036, 10, -4 }, { -23721, 10, -4 }, { -31967, 10, -4 }, { 19487, 10, -4 }, { 23869, 10, -4 }, { -46158, 10, -4 }, { -28258, 10, -4 }, { 38383, 10, -4 }, { -1211, 10, -4 }, { -1534, 10, -4 }, { -7375, 10, -4 }, { -7884, 10, -4 }, { -27618, 10, -4 }, { 15131, 10, -4 }, { 16202, 10, -4 }, { 30314, 10, -4 }, { 20179, 10, -4 }, { -47895, 10, -4 }, { -48543, 10, -4 }, { -53153, 10, -4 }, { -34147, 10, -4 }, { -17688, 10, -4 }, { -30285, 10, -4 }, { 445, 10, -2 }, { 40531, 10, -4 }, { 41513, 10, -4 } }, y { { -17134, 10, -4 }, { 6359, 10, -4 }, { 7573, 10, -4 }, { 6658, 10, -4 }, { 711, 10, -3 }, { -3525, 10, -4 }, { 19407, 10, -4 }, { -3304, 10, -4 }, { -1965, 10, -4 }, { -17551, 10, -4 }, { -3625, 10, -4 }, { 14494, 10, -4 }, { -295, 10, -3 }, { -23, 10, -3 }, { 17082, 10, -4 }, { 16728, 10, -4 }, { 28068, 10, -4 }, { 19571, 10, -4 }, { 20908, 10, -4 }, { -12125, 10, -4 }, { -8207, 10, -4 }, { 837, 10, -3 }, { -502, 10, -3 }, { -20746, 10, -4 }, { -18643, 10, -4 }, { -24424, 10, -4 }, { 386, 10, -4 }, { 1869, 10, -4 }, { -21849, 10, -4 } }, z { { -1687, 10, -4 }, { 6315, 10, -4 }, { -5357, 10, -4 }, { 206, 10, -3 }, { -86, 10, -3 }, { -459, 10, -4 }, { -4639, 10, -4 }, { 4126, 10, -4 }, { 4324, 10, -4 }, { -4351, 10, -4 }, { 528, 10, -4 }, { 13486, 10, -4 }, { 11772, 10, -4 }, { -12788, 10, -4 }, { -10622, 10, -4 }, { 2458, 10, -4 }, { 468, 10, -4 }, { -15079, 10, -4 }, { -4436, 10, -4 }, { 9354, 10, -4 }, { 13152, 10, -4 }, { 7048, 10, -4 }, { -3527, 10, -4 }, { -13011, 10, -4 }, { -6903, 10, -4 }, { 3932, 10, -4 }, { 8663, 10, -4 }, { -8668, 10, -4 }, { 6792, 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 "0009BA7E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 102409, 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 { 25377, 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 { "12032990 46 18410292467689265216", "124424 183 17418089910751742753", "12932764 1 17313650620969955717", "14251710 61 18334861644728416867", "14252887 29 18202284667703425050", "14325111 11 18337670927170811081", "14350558 41 18272938210851042630", "15477762 27 18335421279314978788", "177051 138 18342173383972663121", "17834072 8 18041269994672523957", "17834074 16 18410293614045015883", "18186145 218 17168135784709407673", "19422 9 18340488984120517527", "20279233 1 15482677896384554821", "20281475 54 18270116941429095247", "20300324 65 11530484437139234115", "20645477 70 18334851757797889599", "20671657 53 18334297539618599468", "21119208 17 18186516601223895733", "21293036 1 14417854739119616577", "22169311 14 17346312730553859675", "22485316 2 18343298192963119840", "23402539 116 16515959273230654140", "328317 168 9223223040381823619", "42 15 17846499218581904307", "548570 60 8934994867601374542", "58051976 100 18186796938266615629", "7364860 26 18339359798617051576" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 856, 10, -2 }, { 165, 10, -2 }, { 75, 10, -2 }, { 84, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { 372, 10, -2 }, { 3, 10, -1 }, { -9, 10, -1 }, { -31, 10, -2 }, { 9, 10, -2 }, { -5, 10, -2 }, { -22, 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 { 405881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1406, 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 "2012.02.08" }, value ivec { 2, 29, 7, 67, 64, 26, 14, 31, 24, 62, 53, 19, 55, 27, 15, 72, 69, 4, 33, 52, 54, 70, 39, 34, 8, 21, 1, 13, 42, 61, 38, 45, 23, 20, 6, 51, 10, 30, 75, 18, 63, 37, 57, 73, 32, 25, 9, 65, 56, 43, 22, 74, 46, 28, 5, 68, 47, 58, 71, 41, 66, 50, 3, 35, 59, 36, 40, 76, 44, 48, 16, 17, 49, 11, 60, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.14", "11 0.42", "16 0.15", "2 0.14", "20 0.15", "29 0.4", "3 0.14", "4 -0.28", "5 -0.29", "6 -0.28", "7 0.14", "8 -0.29", "9 0.14" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 7 hydrophobe", "3 6 9 10 hydrophobe", "4 2 3 4 5 hydrophobe" } } }, count { heavy-atom 11, 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 } } }