PC-Compounds ::= { { id { id cid 547 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 9, 18, 11, 19, 12, 20, 12, 6, 7, 8, 12, 13, 14, 9, 15, 10, 16, 11, 11, 17 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -24506, 10, -4 }, { -35414, 10, -4 }, { 41253, 10, -4 }, { 24578, 10, -4 }, { 4599, 10, -4 }, { 18979, 10, -4 }, { -3373, 10, -4 }, { -878, 10, -4 }, { -16819, 10, -4 }, { -14324, 10, -4 }, { -22296, 10, -4 }, { 28202, 10, -4 }, { 20368, 10, -4 }, { 22158, 10, -4 }, { 841, 10, -4 }, { 5232, 10, -4 }, { -18461, 10, -4 }, { -33516, 10, -4 }, { -3743, 10, -3 }, { 47218, 10, -4 } }, y { { 19579, 10, -4 }, { -5545, 10, -4 }, { 1728, 10, -4 }, { 1719, 10, -4 }, { -1795, 10, -4 }, { -496, 10, -4 }, { 9597, 10, -4 }, { -14402, 10, -4 }, { 8381, 10, -4 }, { -15618, 10, -4 }, { -4226, 10, -4 }, { 1077, 10, -4 }, { 8187, 10, -4 }, { -9351, 10, -4 }, { 19454, 10, -4 }, { -23352, 10, -4 }, { -25499, 10, -4 }, { 1688, 10, -3 }, { -14977, 10, -4 }, { 2751, 10, -4 } }, z { { 192, 10, -4 }, { 4931, 10, -4 }, { -1035, 10, -4 }, { 14372, 10, -4 }, { -5491, 10, -4 }, { -9224, 10, -4 }, { -4365, 10, -4 }, { -3116, 10, -4 }, { -865, 10, -4 }, { 386, 10, -4 }, { 151, 10, -3 }, { 2705, 10, -4 }, { -15777, 10, -4 }, { -14861, 10, -4 }, { -6184, 10, -4 }, { -3938, 10, -4 }, { 2214, 10, -4 }, { 2684, 10, -4 }, { 618, 10, -3 }, { 6684, 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 "0000022300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 231152, 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 { 30509, 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 18411982485485273525", "12251169 10 18335982051540587500", "12423570 1 10811925056571653061", "124424 183 17846493691507659422", "12932764 1 17703784825668671870", "13024252 1 13406787818345165295", "13581323 91 18408603682032088054", "13839132 238 18200316498296403012", "14325111 11 18411139091447487052", "15219456 202 18130795495064369006", "15775835 57 18334295318972658656", "16945 1 18410300237163966479", "19422 9 17894351060298383722", "20510252 161 18342462521266293993", "20645464 45 17989210338814726326", "20653085 51 15267338556721438386", "20871998 184 18271250537659330967", "21028194 46 18131633374400804116", "21040471 1 18265624194973091863", "21293036 1 9655580694947669163", "22445834 79 17749381555745440522", "23402539 116 18341041995693910511", "23552423 10 17536885737919820565", "2748010 2 18121232991108970663", "369184 2 17846493742387968534", "5084963 1 18201171991367715271", "53812653 166 18272091539568813745", "6333449 129 18343018870076319397", "75552 356 18335421287403643060", "77492 1 17531251673051552030" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 533, 10, -2 }, { 144, 10, -2 }, { 88, 10, -2 }, { 288, 10, -2 }, { 1, 10, -1 }, { 11, 10, -2 }, { 51, 10, -2 }, { 103, 10, -2 }, { -118, 10, -2 }, { -6, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { 14, 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 { 46795, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1264, 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 "2010.05.05" }, value ivec { 1, 6, 4, 5, 2, 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 { "18", "1 -0.53", "10 -0.15", "11 0.08", "12 0.66", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "19 0.45", "2 -0.53", "20 0.5", "3 -0.65", "4 -0.57", "5 -0.14", "6 0.2", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 12 anion", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 12, 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 28 } } }