PC-Compounds ::= { { id { id cid 6912 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 6, 18, 7, 19, 8, 20, 9, 21, 10, 22, 7, 8, 11, 9, 12, 10, 13, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 6, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 6, bottom 10, below 13, parity clockwise, 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 }, conformers { { x { { 35, 10, -3 }, { 13263, 10, -4 }, { -13496, 10, -4 }, { 26872, 10, -4 }, { -2687, 10, -3 }, { -61, 10, -4 }, { 12876, 10, -4 }, { -12973, 10, -4 }, { 25838, 10, -4 }, { -258, 10, -2 }, { -75, 10, -4 }, { 12727, 10, -4 }, { -12748, 10, -4 }, { 34524, 10, -4 }, { 26348, 10, -4 }, { -34547, 10, -4 }, { -26105, 10, -4 }, { 9, 10, -3 }, { 6052, 10, -4 }, { -21422, 10, -4 }, { 26261, 10, -4 }, { -35194, 10, -4 } }, y { { -16445, 10, -4 }, { 1629, 10, -3 }, { 16428, 10, -4 }, { -6169, 10, -4 }, { -6434, 10, -4 }, { -3549, 10, -4 }, { 3744, 10, -4 }, { 3759, 10, -4 }, { -3719, 10, -4 }, { -3905, 10, -4 }, { -4969, 10, -4 }, { 5833, 10, -4 }, { 5571, 10, -4 }, { 2281, 10, -4 }, { -13299, 10, -4 }, { 1996, 10, -4 }, { -13465, 10, -4 }, { -15094, 10, -4 }, { 21799, 10, -4 }, { 21066, 10, -4 }, { 2421, 10, -4 }, { -1126, 10, -3 } }, z { { -7707, 10, -4 }, { 1346, 10, -4 }, { 895, 10, -4 }, { 11484, 10, -4 }, { 11539, 10, -4 }, { -1477, 10, -4 }, { -5579, 10, -4 }, { -5633, 10, -4 }, { -2489, 10, -4 }, { -2378, 10, -4 }, { 9396, 10, -4 }, { -16346, 10, -4 }, { -16448, 10, -4 }, { -5403, 10, -4 }, { -7739, 10, -4 }, { -5317, 10, -4 }, { -7698, 10, -4 }, { -17336, 10, -4 }, { -2134, 10, -4 }, { -2304, 10, -4 }, { 16001, 10, -4 }, { 12944, 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 "00001B0000000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 216384, 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 { 50778, 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 18413389843257522947", "12932764 1 18260268593993117351", "14390081 3 13973967605725288243", "15310529 11 17603866723647886916", "16945 1 18341895194640821814", "20653085 51 13182477593423644971", "20653091 64 18040720272828191608", "21040471 1 18271804584292798934", "23552423 10 18043812215093761788", "2748010 2 18055075350231628958", "29004967 10 18341616975381105686", "5084963 1 18411138038911539028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17645, 10, -2 }, { 401, 10, -2 }, { 138, 10, -2 }, { 92, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { -16, 10, -2 }, { -69, 10, -2 }, { -99, 10, -2 }, { 1, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -2, 10, -1 }, { 2, 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 { 327475, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1105, 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 { 9, 8, 11, 16, 2, 14, 5, 15, 13, 6, 1, 17, 10, 7, 12, 4, 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 { "15", "1 -0.68", "10 0.28", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 4, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }