PC-Compounds ::= { { id { id cid 103771 }, 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 }, element { n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 20, 21, 3, 4, 12, 5, 13, 14, 6, 15, 16, 7, 8, 17, 18, 19, 9, 22, 10, 23, 11, 24, 11, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, 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, 22, 23, 24, 25, 26 }, conformers { { x { { -31434, 10, -4 }, { -19004, 10, -4 }, { -7397, 10, -4 }, { -20585, 10, -4 }, { 6045, 10, -4 }, { -32186, 10, -4 }, { 10543, 10, -4 }, { 13817, 10, -4 }, { 23018, 10, -4 }, { 2629, 10, -3 }, { 30891, 10, -4 }, { -17087, 10, -4 }, { -9355, 10, -4 }, { -6961, 10, -4 }, { -11525, 10, -4 }, { -21918, 10, -4 }, { -31985, 10, -4 }, { -41868, 10, -4 }, { -31516, 10, -4 }, { -38889, 10, -4 }, { -3023, 10, -3 }, { 4537, 10, -4 }, { 1032, 10, -3 }, { 26607, 10, -4 }, { 32418, 10, -4 }, { 40605, 10, -4 } }, y { { -11795, 10, -4 }, { -5144, 10, -4 }, { -10573, 10, -4 }, { 10126, 10, -4 }, { -4924, 10, -4 }, { 15703, 10, -4 }, { 6652, 10, -4 }, { -11347, 10, -4 }, { 11892, 10, -4 }, { -6106, 10, -4 }, { 5514, 10, -4 }, { -761, 10, -3 }, { -8604, 10, -4 }, { -21523, 10, -4 }, { 15119, 10, -4 }, { 12975, 10, -4 }, { 2665, 10, -3 }, { 12545, 10, -4 }, { 12552, 10, -4 }, { -9532, 10, -4 }, { -21904, 10, -4 }, { 11687, 10, -4 }, { -20389, 10, -4 }, { 20931, 10, -4 }, { -11068, 10, -4 }, { 9594, 10, -4 } }, z { { -2559, 10, -4 }, { 1509, 10, -4 }, { -7096, 10, -4 }, { 208, 10, -4 }, { -3441, 10, -4 }, { 8379, 10, -4 }, { -9664, 10, -4 }, { 6116, 10, -4 }, { -6273, 10, -4 }, { 9507, 10, -4 }, { 3313, 10, -4 }, { 1203, 10, -3 }, { -17731, 10, -4 }, { -6252, 10, -4 }, { 38, 10, -2 }, { -10301, 10, -4 }, { 8136, 10, -4 }, { 4381, 10, -4 }, { 1884, 10, -3 }, { 4006, 10, -4 }, { -2022, 10, -4 }, { -17187, 10, -4 }, { 11019, 10, -4 }, { -11105, 10, -4 }, { 16976, 10, -4 }, { 5953, 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 "0001955B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 159444, 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 { 20297, 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 { "10219947 1 17095518530689251166", "11471102 22 17022900155529883144", "12138202 97 15554151666769650212", "12162725 195 18409446994486445731", "12251169 10 18261675870145235177", "12696612 119 18113905948252312964", "12932764 1 17749672895992887631", "13764800 53 17774737376450980297", "13839132 238 17846224314863088525", "14144814 61 18260263057643077059", "15775835 57 18411426098120925185", "16945 1 18186520973368935670", "20281407 28 14779544565207320194", "20711983 171 18273216391287267268", "22802520 49 16199052520844711904", "230 275 18058737875108911377", "23402539 116 18058998597083229647", "29004967 10 16443337672466327390", "305870 269 18341334392245122182", "3248919 1 18411130333851194279", "5084963 1 18041268963094369566" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22139, 10, -2 }, { 538, 10, -2 }, { 154, 10, -2 }, { 99, 10, -2 }, { 188, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { 127, 10, -2 }, { -127, 10, -2 }, { 62, 10, -2 }, { -4, 10, -2 }, { -2, 10, -1 }, { 5, 10, -2 }, { -87, 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 { 442497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1315, 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, 8, 9, 4, 11, 10, 5, 15, 3, 2, 13, 14, 12, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.99", "10 -0.15", "11 -0.15", "2 0.27", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.14", "5 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 1 cation", "1 1 donor", "1 6 hydrophobe", "6 5 7 8 9 10 11 rings" } } }, 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 } } }