PC-Compounds ::= { { id { id cid 458 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 8, 9, 10, 24, 10, 7, 22, 23, 6, 7, 11, 12, 13, 14, 10, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 5, bottom 10, below 15, parity any, 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, 23, 24 }, conformers { { x { { 2728, 10, -3 }, { -24692, 10, -4 }, { -34256, 10, -4 }, { -13763, 10, -4 }, { 84, 10, -4 }, { 13, 10, -1 }, { -12225, 10, -4 }, { 39675, 10, -4 }, { 29787, 10, -4 }, { -2489, 10, -3 }, { 824, 10, -4 }, { -121, 10, -3 }, { 14475, 10, -4 }, { 12692, 10, -4 }, { -11349, 10, -4 }, { 38595, 10, -4 }, { 38526, 10, -4 }, { 49618, 10, -4 }, { 39441, 10, -4 }, { 29705, 10, -4 }, { 21923, 10, -4 }, { -14921, 10, -4 }, { -2219, 10, -3 }, { -32874, 10, -4 } }, y { { 1391, 10, -4 }, { 16352, 10, -4 }, { -276, 10, -3 }, { -17938, 10, -4 }, { 152, 10, -3 }, { -5072, 10, -4 }, { -3537, 10, -4 }, { -898, 10, -3 }, { 16035, 10, -4 }, { 299, 10, -3 }, { 12396, 10, -4 }, { -124, 10, -4 }, { -3635, 10, -4 }, { -15841, 10, -4 }, { -1586, 10, -4 }, { -19236, 10, -4 }, { -8826, 10, -4 }, { -5303, 10, -4 }, { 20475, 10, -4 }, { 13562, 10, -4 }, { 23316, 10, -4 }, { -19945, 10, -4 }, { -21263, 10, -4 }, { 20756, 10, -4 } }, z { { -7226, 10, -4 }, { 2173, 10, -4 }, { -5602, 10, -4 }, { 278, 10, -3 }, { -2721, 10, -4 }, { 2041, 10, -4 }, { 4887, 10, -4 }, { 848, 10, -4 }, { 3057, 10, -4 }, { -237, 10, -4 }, { -1484, 10, -4 }, { -13511, 10, -4 }, { 12791, 10, -4 }, { 81, 10, -4 }, { 15629, 10, -4 }, { -277, 10, -3 }, { 11715, 10, -4 }, { -1806, 10, -4 }, { 49, 10, -3 }, { 137, 10, -2 }, { 935, 10, -4 }, { -7145, 10, -4 }, { 7448, 10, -4 }, { -971, 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 "000001CA00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 95129, 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 { 25429, 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 { "12162725 195 18343022185690987884", "12716758 59 18408605889455426402", "12932764 1 18267882725185249914", "14144814 61 18334859398528703032", "14325111 11 18410857672273754564", "14390081 3 18410576201412825544", "190213 19 17385728001837605940", "19973954 147 18338241586490438384", "20201158 50 18271812298149235238", "20645464 45 18411427184816001847", "20653085 51 18129674001814986449", "23402539 116 18342167861177470855", "3248919 1 17274836756781924170", "93112 12 18410295834896269534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19293, 10, -2 }, { 661, 10, -2 }, { 148, 10, -2 }, { 75, 10, -2 }, { 146, 10, -2 }, { 2, 10, -1 }, { -5, 10, -2 }, { 36, 10, -2 }, { -39, 10, -2 }, { 13, 10, -2 }, { 22, 10, -2 }, { 14, 10, -2 }, { 1, 10, -2 }, { 6, 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 { 340264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1278, 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 { 6, 24, 3, 28, 17, 13, 29, 30, 32, 20, 14, 5, 9, 31, 33, 27, 25, 8, 1, 26, 10, 2, 4, 15, 19, 12, 11, 22, 7, 16, 21, 18, 23 } } } } }, props { { 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 { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }