PC-Compounds ::= { { id { id cid 657298 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 10, 11, 6, 10, 16, 10, 11, 21, 6, 7, 12, 13, 8, 9, 14, 15, 11, 17, 18, 19, 20 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 22642, 10, -4 }, { 21387, 10, -4 }, { 1238, 10, -4 }, { 21293, 10, -4 }, { -2013, 10, -3 }, { -5508, 10, -4 }, { -28517, 10, -4 }, { 86, 10, -3 }, { -43366, 10, -4 }, { 14707, 10, -4 }, { 15394, 10, -4 }, { -23214, 10, -4 }, { -22143, 10, -4 }, { -25725, 10, -4 }, { -26636, 10, -4 }, { -4003, 10, -4 }, { -4237, 10, -4 }, { -45683, 10, -4 }, { -46591, 10, -4 }, { -49219, 10, -4 }, { 31238, 10, -4 } }, y { { -26325, 10, -4 }, { 23532, 10, -4 }, { -1091, 10, -3 }, { 398, 10, -4 }, { 59, 10, -4 }, { 1021, 10, -4 }, { -498, 10, -4 }, { 12725, 10, -4 }, { -1216, 10, -4 }, { -11692, 10, -4 }, { 12907, 10, -4 }, { 8736, 10, -4 }, { -872, 10, -3 }, { -9254, 10, -4 }, { 836, 10, -3 }, { -19532, 10, -4 }, { 22249, 10, -4 }, { -1015, 10, -3 }, { 7576, 10, -4 }, { -1629, 10, -4 }, { 82, 10, -4 } }, z { { 1699, 10, -4 }, { 2103, 10, -4 }, { -2512, 10, -4 }, { 1792, 10, -4 }, { -6781, 10, -4 }, { -3741, 10, -4 }, { 5953, 10, -4 }, { -2263, 10, -4 }, { 2748, 10, -4 }, { 264, 10, -4 }, { 738, 10, -4 }, { -12765, 10, -4 }, { -13054, 10, -4 }, { 11939, 10, -4 }, { 12141, 10, -4 }, { -3691, 10, -4 }, { -3174, 10, -4 }, { -314, 10, -3 }, { -2922, 10, -4 }, { 11987, 10, -4 }, { 3841, 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 "000A079200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11312, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30488, 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 { "1 1 18338232786139060548", "10980938 120 18412262869667001985", "12346645 6 18413107281543323197", "12932764 1 18411422812976936853", "15501101 241 18261115157943504869", "15775835 57 18058734744331109617", "161256 15 18335138661375911676", "16945 1 18411125944484028732", "170605 34 18059302087898840301", "17841504 4 18337392626037619899", "20339313 130 18200036122963409694", "20645477 70 18408877422295243639", "20708731 107 18261121763518849094", "20871998 184 17552906339802160366", "20871998 22 18054511309541559198", "21040471 1 17977941620631142900", "2748010 2 17979898442111719702", "3071541 250 18267875982202782982", "528862 383 18410569604311273979", "54173680 148 17545882629247834450", "581208 293 18337386145100677711", "7364860 26 18413671309681319702", "81228 2 17331389875342348808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21439, 10, -2 }, { 529, 10, -2 }, { 228, 10, -2 }, { 72, 10, -2 }, { 628, 10, -2 }, { 6, 10, -2 }, { 2, 10, -2 }, { -172, 10, -2 }, { -89, 10, -2 }, { -294, 10, -2 }, { -18, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { 11, 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 { 41947, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1304, 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, 5, 8, 4, 3, 7, 6, 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 { "12", "1 -0.38", "10 0.5", "11 0.62", "16 0.37", "17 0.15", "2 -0.57", "21 0.37", "3 -0.54", "4 -0.49", "5 0.14", "6 -0.03", "8 -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 { 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 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 9 hydrophobe", "6 3 4 6 8 10 11 rings" } } }, count { heavy-atom 11, 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 6 } } }