PC-Compounds ::= { { id { id cid 2244 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 12, 13, 13, 13 }, aid2 { 5, 12, 11, 21, 11, 12, 6, 7, 8, 11, 9, 14, 10, 15, 10, 16, 17, 13, 18, 19, 20 }, order { single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, 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 { { 12333, 10, -4 }, { -6952, 10, -4 }, { 7958, 10, -4 }, { 17813, 10, -4 }, { -857, 10, -4 }, { -7927, 10, -4 }, { -7288, 10, -4 }, { -21426, 10, -4 }, { -20787, 10, -4 }, { -27855, 10, -4 }, { -1409, 10, -4 }, { 21094, 10, -4 }, { 35305, 10, -4 }, { -1851, 10, -4 }, { -27247, 10, -4 }, { -25797, 10, -4 }, { -38374, 10, -4 }, { 3729, 10, -3 }, { 42045, 10, -4 }, { 37105, 10, -4 }, { -2555, 10, -4 } }, y { { 554, 10, -3 }, { -27148, 10, -4 }, { -21843, 10, -4 }, { 8105, 10, -4 }, { 6088, 10, -4 }, { -5515, 10, -4 }, { 18464, 10, -4 }, { -4741, 10, -4 }, { 19238, 10, -4 }, { 7636, 10, -4 }, { -18536, 10, -4 }, { 6715, 10, -4 }, { 5996, 10, -4 }, { 27545, 10, -4 }, { -13605, 10, -4 }, { 28872, 10, -4 }, { 8238, 10, -4 }, { 14184, 10, -4 }, { 6969, 10, -4 }, { -3659, 10, -4 }, { -35916, 10, -4 } }, z { { 7792, 10, -4 }, { -7502, 10, -4 }, { 8685, 10, -4 }, { -14821, 10, -4 }, { 4403, 10, -4 }, { 1244, 10, -4 }, { 4133, 10, -4 }, { -2184, 10, -4 }, { 706, 10, -4 }, { -2453, 10, -4 }, { 1477, 10, -4 }, { -3113, 10, -4 }, { 1635, 10, -4 }, { 6593, 10, -4 }, { -4564, 10, -4 }, { 506, 10, -4 }, { -509, 10, -3 }, { 8593, 10, -4 }, { -6924, 10, -4 }, { 6426, 10, -4 }, { -7337, 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 "000008C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 395952, 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 { 25432, 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 18265615372930943622", "100427 49 16967750034970055351", "12138202 97 18271247217817981012", "12423570 1 16692715976000295083", "12524768 44 16753525617747228747", "12716758 59 18341332292274886536", "13024252 1 17968377969333732145", "14181834 199 17830728755827362645", "14614273 12 18262232214645093005", "15207287 21 17703787037639964108", "15775835 57 18340488876329928641", "16945 1 18271533103414939405", "193761 8 17907860604865584321", "20645476 183 17677348215414174190", "20871998 184 18198632231250704846", "21040471 1 18411412921197846465", "21501502 16 18123463883164380929", "23402539 116 18271795865171824860", "23419403 2 13539898140662769886", "23552423 10 18048876295495619569", "23559900 14 18272369794190581304", "241688 4 16179044415907240795", "257057 1 17478316999871287486", "2748010 2 18339085878070479087", "305870 269 18263645056784260212", "528862 383 18117272558388284091", "53812653 8 18410289211719108569", "7364860 26 17910392788380644719", "81228 2 18050568744116491203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 386, 10, -2 }, { 245, 10, -2 }, { 89, 10, -2 }, { 195, 10, -2 }, { 158, 10, -2 }, { 15, 10, -2 }, { -185, 10, -2 }, { 38, 10, -2 }, { -61, 10, -2 }, { -2, 10, -2 }, { 29, 10, -2 }, { 1, 10, -2 }, { -33, 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 { 513037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 136, 10, 0 } } } } }, 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 { 1, 11, 10, 3, 15, 17, 13, 5, 16, 7, 14, 9, 8, 4, 18, 6, 12, 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 { "18", "1 -0.23", "10 -0.15", "11 0.63", "12 0.66", "13 0.06", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.65", "21 0.5", "3 -0.57", "4 -0.57", "5 0.08", "6 0.09", "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 { 3, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 11 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 13, 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 1 } } }