PC-Compounds ::= { { id { id cid 444848 }, 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, 29 }, element { p, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 6, 8, 9, 10, 13, 14, 11, 24, 12, 25, 13, 26, 15, 16, 27, 28, 29, 12, 13, 17, 14, 18, 16, 15, 19, 20, 21, 22, 23 }, order { 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, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 5, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 15, below 19, 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, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 34426, 10, -4 }, { -8058, 10, -4 }, { -15394, 10, -4 }, { -2087, 10, -3 }, { -31109, 10, -4 }, { 19448, 10, -4 }, { -22892, 10, -4 }, { 32046, 10, -4 }, { 40124, 10, -4 }, { 42951, 10, -4 }, { -21488, 10, -4 }, { -12825, 10, -4 }, { -21144, 10, -4 }, { -2615, 10, -4 }, { 10759, 10, -4 }, { -23361, 10, -4 }, { -31701, 10, -4 }, { -81, 10, -2 }, { -1054, 10, -4 }, { 9509, 10, -4 }, { 15165, 10, -4 }, { -33134, 10, -4 }, { -15531, 10, -4 }, { -15568, 10, -4 }, { -27448, 10, -4 }, { -32172, 10, -4 }, { -29802, 10, -4 }, { 39778, 10, -4 }, { 4953, 10, -3 } }, y { { 3002, 10, -4 }, { 4669, 10, -4 }, { -474, 10, -3 }, { -24224, 10, -4 }, { 2929, 10, -4 }, { 52, 10, -3 }, { 28409, 10, -4 }, { 7975, 10, -4 }, { -12019, 10, -4 }, { 1202, 10, -3 }, { -7438, 10, -4 }, { -17428, 10, -4 }, { 4737, 10, -4 }, { -8656, 10, -4 }, { -7884, 10, -4 }, { 18128, 10, -4 }, { -10997, 10, -4 }, { -24968, 10, -4 }, { -11868, 10, -4 }, { -3624, 10, -4 }, { -17862, 10, -4 }, { 18548, 10, -4 }, { 20251, 10, -4 }, { -12975, 10, -4 }, { -29453, 10, -4 }, { -6562, 10, -4 }, { 26534, 10, -4 }, { 10797, 10, -4 }, { -13253, 10, -4 } }, z { { 755, 10, -4 }, { 6737, 10, -4 }, { -21018, 10, -4 }, { 8587, 10, -4 }, { 10894, 10, -4 }, { 6377, 10, -4 }, { 3627, 10, -4 }, { -14447, 10, -4 }, { -1093, 10, -4 }, { 9196, 10, -4 }, { -8465, 10, -4 }, { -1019, 10, -4 }, { 799, 10, -4 }, { 6207, 10, -4 }, { -1021, 10, -4 }, { -6116, 10, -4 }, { -10211, 10, -4 }, { -7395, 10, -4 }, { 1657, 10, -3 }, { -11021, 10, -4 }, { -1893, 10, -4 }, { -11027, 10, -4 }, { -13455, 10, -4 }, { -26186, 10, -4 }, { 3694, 10, -4 }, { 12664, 10, -4 }, { 10207, 10, -4 }, { -19783, 10, -4 }, { -3588, 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 "0006C9B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49204, 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 { 71146, 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 { "10608611 8 18342173371588979832", "10922523 26 18271813393418468022", "12173636 292 18409448076691844215", "12932764 1 17632297929958452538", "13024252 1 12179838395100954823", "13296908 3 17632301207055305694", "15534591 1 18339638928425047905", "16945 1 18335431170566658679", "1741750 31 18340485564952231200", "18186145 218 17918278640968863896", "200 152 13840261541627326067", "20112054 60 18337103570601776808", "20279233 1 15339119035559654310", "20645477 56 18410855456102492888", "20645477 70 16988571169623601750", "20653085 51 18268713805309101931", "21524375 3 18124311610634135165", "2306618 200 17604131714329118957", "23402539 116 18338504318414356047", "23419403 2 17395839321547553871", "23557571 272 18264205984040200182", "23559900 14 18130782306037519450", "305870 269 18044372716995166363", "3248919 1 18260542364247015126", "4175511 318 17917990568321207860", "5706482 22 18335696083959448587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2803, 10, -1 }, { 66, 10, -1 }, { 214, 10, -2 }, { 121, 10, -2 }, { 84, 10, -1 }, { 51, 10, -2 }, { -49, 10, -2 }, { 176, 10, -2 }, { 33, 10, -2 }, { -178, 10, -2 }, { 3, 10, -1 }, { -26, 10, -2 }, { -1, 10, -2 }, { 9, 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 { 551211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1699, 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, 31, 27, 33, 21, 18, 34, 11, 22, 32, 29, 19, 14, 28, 25, 16, 8, 20, 3, 15, 13, 10, 6, 30, 12, 26, 24, 17, 9, 7, 23, 2, 4, 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 { "22", "1 1.51", "10 -0.7", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.28", "16 0.28", "2 -0.56", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "28 0.5", "29 0.5", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.68", "8 -0.77", "9 -0.77" } }, { 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 { 5, 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 { "14", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 2 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }