PC-Compounds ::= { { id { id cid 10103216 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 2, 10, 19, 20, 4, 5, 6, 10, 11, 12, 7, 13, 8, 14, 9, 15, 9, 16, 17, 18 }, order { single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 1, ltop -1, lbottom 2, right 10, rtop 4, rbottom 18, parity same, 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 }, conformers { { x { { 2989, 10, -3 }, { 38661, 10, -4 }, { -3821, 10, -4 }, { 9659, 10, -4 }, { -11796, 10, -4 }, { -8454, 10, -4 }, { -24403, 10, -4 }, { -21061, 10, -4 }, { -29036, 10, -4 }, { 20362, 10, -4 }, { 9803, 10, -4 }, { 12105, 10, -4 }, { -8299, 10, -4 }, { -233, 10, -3 }, { -30611, 10, -4 }, { -24667, 10, -4 }, { -3885, 10, -3 }, { 19602, 10, -4 }, { 47038, 10, -4 }, { 41507, 10, -4 } }, y { { 3907, 10, -4 }, { 3373, 10, -4 }, { -2543, 10, -4 }, { -5855, 10, -4 }, { -12599, 10, -4 }, { 10609, 10, -4 }, { -9503, 10, -4 }, { 13705, 10, -4 }, { 3649, 10, -4 }, { -4743, 10, -4 }, { -16131, 10, -4 }, { 678, 10, -4 }, { -22883, 10, -4 }, { 18536, 10, -4 }, { -17332, 10, -4 }, { 23947, 10, -4 }, { 6059, 10, -4 }, { -11697, 10, -4 }, { 86, 10, -2 }, { -6225, 10, -4 } }, z { { -898, 10, -4 }, { 93, 10, -2 }, { -4835, 10, -4 }, { -10294, 10, -4 }, { 627, 10, -4 }, { -5195, 10, -4 }, { 5731, 10, -4 }, { -9, 10, -3 }, { 5374, 10, -4 }, { 28, 10, -3 }, { -14115, 10, -4 }, { -18753, 10, -4 }, { 983, 10, -4 }, { -941, 10, -3 }, { 999, 10, -3 }, { -365, 10, -4 }, { 935, 10, -3 }, { 8862, 10, -4 }, { 6814, 10, -4 }, { 11219, 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 "009A29B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244496, 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 { 10148, 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 { "10857977 72 18409175423762361349", "12251169 10 18333731329721482504", "12897270 3 10159693582027185916", "12932764 1 18059864938999481310", "13024252 1 13551188871007204605", "14390081 3 17988645155430805653", "16945 1 18189071857783565263", "17846911 113 18341328912056626721", "20645464 45 18273219664031293406", "20653085 51 16055209964697905257", "20871998 184 18270972348538407935", "21040471 1 17973745583717009383", "23402539 116 18340759421374422527", "23403322 49 11675141645835381704", "23552423 10 17463716516404634213", "2748010 2 17901403199072124807", "369184 2 18335139765361724663", "75552 356 18261115200708619731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 522, 10, -2 }, { 128, 10, -2 }, { 9, 10, -1 }, { 448, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { 78, 10, -2 }, { 19, 10, -1 }, { -77, 10, -2 }, { -2, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 398518, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 2, 8, 3, 4, 5, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.5", "10 0.33", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.06", "19 0.36", "2 -0.67", "20 0.36", "3 -0.14", "4 0.2", "5 -0.15", "6 -0.15", "7 -0.15", "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 { 2, 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 { "2", "1 1 acceptor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } } }