PC-Compounds ::= { { id { id cid 23444 }, 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, 27, 28 }, element { o, o, 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, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 11, 27, 12, 28, 12, 5, 6, 10, 11, 7, 13, 14, 8, 15, 16, 9, 17, 18, 9, 19, 20, 21, 22, 12, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 4402, 10, -4 }, { 23621, 10, -4 }, { 30691, 10, -4 }, { -1442, 10, -4 }, { -12847, 10, -4 }, { -4904, 10, -4 }, { -26652, 10, -4 }, { -18722, 10, -4 }, { -29637, 10, -4 }, { 11542, 10, -4 }, { 975, 10, -4 }, { 22975, 10, -4 }, { -11032, 10, -4 }, { -13101, 10, -4 }, { -4556, 10, -4 }, { 2399, 10, -4 }, { -27368, 10, -4 }, { -3429, 10, -3 }, { -20849, 10, -4 }, { -1885, 10, -3 }, { -30588, 10, -4 }, { -3928, 10, -3 }, { 14404, 10, -4 }, { 10336, 10, -4 }, { -789, 10, -3 }, { 8982, 10, -4 }, { -3834, 10, -4 }, { 30982, 10, -4 } }, y { { -2412, 10, -3 }, { 17419, 10, -4 }, { -2817, 10, -4 }, { -1866, 10, -4 }, { -7079, 10, -4 }, { 12274, 10, -4 }, { -6166, 10, -4 }, { 13154, 10, -4 }, { 7948, 10, -4 }, { -1123, 10, -4 }, { -11516, 10, -4 }, { 3891, 10, -4 }, { -17361, 10, -4 }, { -1051, 10, -4 }, { 19451, 10, -4 }, { 15642, 10, -4 }, { -13237, 10, -4 }, { -9155, 10, -4 }, { 23581, 10, -4 }, { 7488, 10, -4 }, { 14677, 10, -4 }, { 8077, 10, -4 }, { -10865, 10, -4 }, { 5445, 10, -4 }, { -12756, 10, -4 }, { -8196, 10, -4 }, { -28847, 10, -4 }, { 21118, 10, -4 } }, z { { 4469, 10, -4 }, { -2871, 10, -4 }, { 4783, 10, -4 }, { -1959, 10, -4 }, { -10997, 10, -4 }, { 3238, 10, -4 }, { -4498, 10, -4 }, { 9714, 10, -4 }, { 431, 10, -4 }, { -10211, 10, -4 }, { 9809, 10, -4 }, { -1907, 10, -4 }, { -14324, 10, -4 }, { -20185, 10, -4 }, { -5067, 10, -4 }, { 10688, 10, -4 }, { 3843, 10, -4 }, { -11771, 10, -4 }, { 12348, 10, -4 }, { 19096, 10, -4 }, { -8182, 10, -4 }, { 5636, 10, -4 }, { -14359, 10, -4 }, { -18928, 10, -4 }, { 16107, 10, -4 }, { 16475, 10, -4 }, { 2397, 10, -4 }, { 2454, 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 "00005B9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 240418, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30504, 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 { "10219947 1 17312823766450156709", "12423570 1 13078285024344427427", "12491281 212 17703248263862532881", "12716758 59 17703515406454112471", "12897270 3 17489311896889353181", "13024252 1 12757696690632816565", "14325111 11 18408323310640504413", "15775835 57 18410299085775354709", "16945 1 18339090276248962973", "18186145 218 18335701667169169732", "20653085 51 17916328106766345148", "21028194 46 18113621196210072623", "23402539 116 18130212848105896767", "23552423 10 18340771433822890847", "305870 269 18264208019543390690", "353137 74 18272087184567005497", "369184 2 18260266382021727717", "5084963 1 18413103953012467776", "528862 383 18116428142127402955", "68250623 7 18200883850749798591", "7364860 26 17984703311814353871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22935, 10, -2 }, { 405, 10, -2 }, { 173, 10, -2 }, { 103, 10, -2 }, { 45, 10, -2 }, { 31, 10, -2 }, { 2, 10, -2 }, { -108, 10, -2 }, { 12, 10, -2 }, { 12, 10, -2 }, { -35, 10, -2 }, { -8, 10, -2 }, { 16, 10, -2 }, { -55, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 456317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1341, 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 { 1, 21, 27, 23, 19, 12, 13, 2, 26, 11, 28, 20, 10, 3, 22, 8, 14, 29, 16, 9, 4, 25, 18, 5, 17, 15, 24, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "10 0.06", "11 0.28", "12 0.66", "2 -0.65", "27 0.4", "28 0.5", "3 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { 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 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 4 5 6 7 8 9 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 1 } } }