PC-Compounds ::= { { id { id cid 23623778 }, 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, 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, h }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 9, 9, 4, 5, 7, 9, 6, 12, 13, 10, 14, 15, 8, 16, 17, 18, 19, 20, 11, 21, 22, 23, 24, 25, 26, 27, 28 }, order { 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 3, above 4, top 5, bottom 7, below 9, 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, 25, 26, 27, 28 }, conformers { { x { { -9985, 10, -4 }, { -12206, 10, -4 }, { -7604, 10, -4 }, { 6241, 10, -4 }, { -18414, 10, -4 }, { 18261, 10, -4 }, { -8005, 10, -4 }, { 31406, 10, -4 }, { -10191, 10, -4 }, { -32865, 10, -4 }, { 43361, 10, -4 }, { 6224, 10, -4 }, { 7809, 10, -4 }, { -17439, 10, -4 }, { -16621, 10, -4 }, { 1864, 10, -3 }, { 17316, 10, -4 }, { -5879, 10, -4 }, { -17787, 10, -4 }, { -745, 10, -4 }, { 3257, 10, -3 }, { 3124, 10, -3 }, { -35367, 10, -4 }, { -39653, 10, -4 }, { -34903, 10, -4 }, { 42664, 10, -4 }, { 52637, 10, -4 }, { 44009, 10, -4 } }, y { { 15112, 10, -4 }, { 17893, 10, -4 }, { -4091, 10, -4 }, { -7507, 10, -4 }, { -11856, 10, -4 }, { -437, 10, -4 }, { -8077, 10, -4 }, { -5149, 10, -4 }, { 11133, 10, -4 }, { -9047, 10, -4 }, { 2026, 10, -4 }, { -5199, 10, -4 }, { -18357, 10, -4 }, { -966, 10, -3 }, { -22639, 10, -4 }, { -2507, 10, -4 }, { 10413, 10, -4 }, { -1875, 10, -3 }, { -6082, 10, -4 }, { -2483, 10, -4 }, { -15951, 10, -4 }, { -3322, 10, -4 }, { 1558, 10, -4 }, { -14633, 10, -4 }, { -12214, 10, -4 }, { 12837, 10, -4 }, { -1492, 10, -4 }, { 158, 10, -4 } }, z { { -12607, 10, -4 }, { 9897, 10, -4 }, { 156, 10, -3 }, { -4636, 10, -4 }, { -6453, 10, -4 }, { 1794, 10, -4 }, { 16382, 10, -4 }, { -4473, 10, -4 }, { -611, 10, -4 }, { -2448, 10, -4 }, { 1593, 10, -4 }, { -15374, 10, -4 }, { -3909, 10, -4 }, { -17167, 10, -4 }, { -5424, 10, -4 }, { 12537, 10, -4 }, { 585, 10, -4 }, { 17643, 10, -4 }, { 2088, 10, -3 }, { 22369, 10, -4 }, { -3019, 10, -4 }, { -15281, 10, -4 }, { -3391, 10, -4 }, { -898, 10, -3 }, { 7818, 10, -4 }, { 14, 10, -4 }, { -303, 10, -3 }, { 12359, 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 "0168786200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 199021, 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 { 35618, 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 18271821081642257086", "13024252 1 17167865257398541191", "15310529 11 17203328866944404406", "15775835 57 18042402430923654084", "16945 1 18115569548221383119", "187816 3 17749383801876380787", "20653085 51 17843413873164334200", "21524375 3 17614007287347125336", "228727 97 18187358822503677571", "23402539 116 18334285500514195022", "3248919 1 17748837306448988278", "369184 2 18335984186028596306", "5084963 1 18333729100612298492", "54338 74 17676207987169417044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21464, 10, -2 }, { 545, 10, -2 }, { 146, 10, -2 }, { 113, 10, -2 }, { 611, 10, -2 }, { 64, 10, -2 }, { 3, 10, -1 }, { -99, 10, -2 }, { -46, 10, -2 }, { -93, 10, -2 }, { -4, 10, -2 }, { -41, 10, -2 }, { 3, 10, -2 }, { 1, 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 { 399684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1352, 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, 32, 60, 38, 43, 51, 55, 56, 31, 50, 45, 41, 59, 48, 30, 44, 42, 58, 11, 36, 47, 40, 28, 27, 39, 52, 54, 21, 57, 53, 15, 46, 33, 25, 23, 24, 5, 26, 29, 22, 18, 12, 6, 10, 13, 16, 35, 49, 14, 8, 17, 19, 3, 7, 4, 20, 37, 9, 34, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "2 -0.9", "3 -0.11", "9 0.91" } }, { 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 { "7", "1 1 acceptor", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 7 hydrophobe", "3 1 2 9 anion", "5 3 4 5 6 8 hydrophobe" } } }, count { heavy-atom 11, 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 } } }