PC-Compound ::= { id { id cid 61016 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 8, 3, 4, 11, 12, 5, 8, 13, 6, 14, 15, 16, 17, 18, 7, 19, 9, 10, 20, 21, 22, 23, 24, 25, 26 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 5, bottom 8, below 13, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2771, 10, -3 }, { 7675, 10, -4 }, { 2091, 10, -3 }, { -2331, 10, -4 }, { 30241, 10, -4 }, { -15419, 10, -4 }, { -27431, 10, -4 }, { 28312, 10, -4 }, { -39531, 10, -4 }, { -30136, 10, -4 }, { 9569, 10, -4 }, { 3229, 10, -4 }, { 1881, 10, -3 }, { 1589, 10, -4 }, { -3479, 10, -4 }, { 39666, 10, -4 }, { 32696, 10, -4 }, { 25644, 10, -4 }, { -14767, 10, -4 }, { 35084, 10, -4 }, { -47198, 10, -4 }, { -43751, 10, -4 }, { -37194, 10, -4 }, { -37237, 10, -4 }, { -21276, 10, -4 }, { -3455, 10, -3 } }, y { { 16373, 10, -4 }, { -4296, 10, -4 }, { -6861, 10, -4 }, { 3561, 10, -4 }, { -15455, 10, -4 }, { 5305, 10, -4 }, { 345, 10, -4 }, { 5936, 10, -4 }, { 2798, 10, -4 }, { -7706, 10, -4 }, { 1157, 10, -4 }, { -13935, 10, -4 }, { -12037, 10, -4 }, { 13571, 10, -4 }, { -136, 10, -3 }, { -17352, 10, -4 }, { -10508, 10, -4 }, { -25127, 10, -4 }, { 11141, 10, -4 }, { 5151, 10, -4 }, { 8174, 10, -4 }, { -6716, 10, -4 }, { 8755, 10, -4 }, { -2395, 10, -4 }, { -9841, 10, -4 }, { -17356, 10, -4 } }, z { { 553, 10, -4 }, { 4987, 10, -4 }, { -2367, 10, -4 }, { -3566, 10, -4 }, { 6131, 10, -4 }, { 3616, 10, -4 }, { 95, 10, -4 }, { -5858, 10, -4 }, { 8708, 10, -4 }, { -12299, 10, -4 }, { 14329, 10, -4 }, { 7797, 10, -4 }, { -11805, 10, -4 }, { -5715, 10, -4 }, { -1325, 10, -3 }, { 876, 10, -4 }, { 15595, 10, -4 }, { 8413, 10, -4 }, { 12791, 10, -4 }, { -14546, 10, -4 }, { 3031, 10, -4 }, { 12108, 10, -4 }, { 17595, 10, -4 }, { -18726, 10, -4 }, { -18291, 10, -4 }, { -958, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000EE5800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 83978, 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 { 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 { "10857977 72 16200144409137399183", "12932764 1 18411982451088748517", "13296908 3 17240482490059763031", "14325111 11 18408605863827871755", "18186145 218 17095521756046147033", "190213 19 17346600763818971997", "19422 9 18201999936793415983", "20279233 1 17095237034126986075", "20645477 70 18261103037599030183", "20871998 22 18123751942389526174", "22169311 21 17458340853505838899", "22485316 2 18187086174370510443", "3248919 1 17489584541539637485" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 701, 10, -2 }, { 126, 10, -2 }, { 97, 10, -2 }, { 244, 10, -2 }, { 4, 10, -2 }, { 11, 10, -2 }, { -34, 10, -2 }, { -44, 10, -2 }, { -126, 10, -2 }, { -4, 10, -2 }, { 56, 10, -2 }, { -15, 10, -2 }, { -75, 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 { 366999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1272, 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, 38, 47, 26, 46, 30, 9, 50, 23, 51, 4, 43, 44, 49, 7, 29, 6, 45, 24, 3, 11, 13, 16, 48, 32, 37, 39, 14, 17, 41, 25, 12, 42, 33, 40, 35, 22, 52, 20, 36, 5, 19, 10, 34, 27, 8, 18, 21, 15, 31, 28, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.57", "10 0.14", "19 0.15", "20 0.06", "3 0.06", "4 0.14", "6 -0.29", "7 -0.28", "8 0.45", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 acceptor", "1 5 hydrophobe", "3 7 9 10 hydrophobe", "4 2 3 4 6 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }