PC-Compounds ::= { { id { id cid 12297 }, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 4, 21, 3, 4, 8, 9, 5, 10, 11, 6, 12, 7, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 2, bottom 6, below 12, 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 }, conformers { { x { { 27024, 10, -4 }, { 3186, 10, -4 }, { -9228, 10, -4 }, { 16274, 10, -4 }, { -21993, 10, -4 }, { 19135, 10, -4 }, { -34399, 10, -4 }, { 3683, 10, -4 }, { 2299, 10, -4 }, { -8685, 10, -4 }, { -9651, 10, -4 }, { 16137, 10, -4 }, { -22662, 10, -4 }, { -21702, 10, -4 }, { 11871, 10, -4 }, { 29117, 10, -4 }, { 19085, 10, -4 }, { -34208, 10, -4 }, { -35155, 10, -4 }, { -43402, 10, -4 }, { 25358, 10, -4 } }, y { { 8523, 10, -4 }, { 6021, 10, -4 }, { -2067, 10, -4 }, { -173, 10, -4 }, { 475, 10, -3 }, { -13971, 10, -4 }, { -3083, 10, -4 }, { 7244, 10, -4 }, { 16193, 10, -4 }, { -12106, 10, -4 }, { -3254, 10, -4 }, { -854, 10, -4 }, { 14872, 10, -4 }, { 5733, 10, -4 }, { -21409, 10, -4 }, { -17347, 10, -4 }, { -13705, 10, -4 }, { -13168, 10, -4 }, { -3955, 10, -4 }, { 1967, 10, -4 }, { 17133, 10, -4 } }, z { { -145, 10, -4 }, { -1588, 10, -4 }, { 2186, 10, -4 }, { 3425, 10, -4 }, { -276, 10, -3 }, { -2349, 10, -4 }, { 1231, 10, -4 }, { -12487, 10, -4 }, { 2448, 10, -4 }, { -2169, 10, -4 }, { 1308, 10, -3 }, { 14363, 10, -4 }, { 1396, 10, -4 }, { -13674, 10, -4 }, { 1031, 10, -4 }, { 654, 10, -4 }, { -133, 10, -2 }, { -3023, 10, -4 }, { 12116, 10, -4 }, { -2406, 10, -4 }, { 4056, 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 "0000300900000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11679, 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 { 15223, 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 { "12932764 1 17275095133340107961", "14325111 11 18410292497727643027", "14390081 3 18410571799129479889", "15310529 11 18272084985490788125", "20651381 32 18340477868713565589", "23552333 60 18202283567843585986", "23552423 10 18262522463928330515", "29004967 10 18408604755557614864", "3248919 1 18410566267432862913", "5460574 1 10231758894253310977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 493, 10, -2 }, { 108, 10, -2 }, { 65, 10, -2 }, { 257, 10, -2 }, { 23, 10, -2 }, { 0, 10, 0 }, { 31, 10, -2 }, { 3, 10, -2 }, { -66, 10, -2 }, { -8, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { 15, 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 { 238759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 93, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 6, 26, 11, 20, 13, 28, 23, 18, 10, 1, 30, 27, 16, 22, 29, 8, 12, 25, 14, 4, 3, 24, 19, 7, 9, 21, 15, 2, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "21 0.4", "4 0.28" } }, { 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 { "3", "1 1 acceptor", "1 1 donor", "1 7 hydrophobe" } } }, count { heavy-atom 7, 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 } } }