PC-Compounds ::= { { id { id cid 17336 }, 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, 30 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 14, 16, 16 }, aid2 { 10, 28, 11, 12, 15, 11, 15, 22, 12, 15, 23, 8, 9, 11, 12, 10, 17, 18, 14, 19, 20, 13, 21, 24, 25, 26, 16, 27, 29, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 21, 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, 29, 30 }, conformers { { x { { -23107, 10, -4 }, { -8777, 10, -4 }, { 208, 10, -3 }, { 29336, 10, -4 }, { 10763, 10, -4 }, { 16182, 10, -4 }, { -1413, 10, -4 }, { -16151, 10, -4 }, { 5784, 10, -4 }, { -23914, 10, -4 }, { -52, 10, -3 }, { 5404, 10, -4 }, { -38563, 10, -4 }, { 6046, 10, -4 }, { 19543, 10, -4 }, { 17306, 10, -4 }, { -20808, 10, -4 }, { -17274, 10, -4 }, { 728, 10, -4 }, { 16001, 10, -4 }, { -19714, 10, -4 }, { 12346, 10, -4 }, { 21761, 10, -4 }, { -4332, 10, -3 }, { -44104, 10, -4 }, { -39668, 10, -4 }, { -3344, 10, -4 }, { -28053, 10, -4 }, { 16889, 10, -4 }, { 27067, 10, -4 } }, y { { -15422, 10, -4 }, { -14421, 10, -4 }, { 12238, 10, -4 }, { -22381, 10, -4 }, { -17754, 10, -4 }, { -4441, 10, -4 }, { 3291, 10, -4 }, { 7377, 10, -4 }, { 13256, 10, -4 }, { -2302, 10, -4 }, { -10417, 10, -4 }, { 4133, 10, -4 }, { 176, 10, -3 }, { 26888, 10, -4 }, { -15252, 10, -4 }, { 33445, 10, -4 }, { 7674, 10, -4 }, { 17392, 10, -4 }, { 13803, 10, -4 }, { 9831, 10, -4 }, { -2652, 10, -4 }, { -26303, 10, -4 }, { -3174, 10, -4 }, { 154, 10, -3 }, { -5284, 10, -4 }, { 11793, 10, -4 }, { 32155, 10, -4 }, { -21383, 10, -4 }, { 43486, 10, -4 }, { 28961, 10, -4 } }, z { { 1128, 10, -4 }, { -18456, 10, -4 }, { 18645, 10, -4 }, { 5829, 10, -4 }, { -6906, 10, -4 }, { 11631, 10, -4 }, { -3621, 10, -4 }, { -2244, 10, -4 }, { -12885, 10, -4 }, { 6627, 10, -4 }, { -10253, 10, -4 }, { 1, 10, 0 }, { 7531, 10, -4 }, { -6813, 10, -4 }, { 3571, 10, -4 }, { -3785, 10, -4 }, { -12193, 10, -4 }, { 2057, 10, -4 }, { -22615, 10, -4 }, { -15016, 10, -4 }, { 1673, 10, -3 }, { -12167, 10, -4 }, { 2003, 10, -3 }, { -2336, 10, -4 }, { 1383, 10, -3 }, { 11756, 10, -4 }, { -5381, 10, -4 }, { 7007, 10, -4 }, { 292, 10, -4 }, { -5268, 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 "000043B800000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 469267, 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 { 45741, 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 { "10702982 57 17616257326113176604", "10922049 32 17759545629900153565", "12592029 89 18191321565732217872", "13024252 1 14999125700397367962", "14817 1 12473076002575773208", "15852999 172 16611647304600084098", "16945 1 18336265729503153157", "18534176 82 17615395966353544700", "19837323 101 17257102986760982404", "20511035 2 18201154442527177483", "21524375 3 17837508692665006781", "22344851 341 18051994789291438708", "23419403 2 17983265197966031297", "2748010 2 18123447424475156308", "305870 269 18119818164077623277", "430814 3 17977949316980357277", "528862 383 18337111288294095293", "68419 9 17769642428103270005", "7364860 26 18336273439180705929", "81228 2 17614856105954675245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 368, 10, -2 }, { 299, 10, -2 }, { 142, 10, -2 }, { 347, 10, -2 }, { 106, 10, -2 }, { 1, 10, -2 }, { -2, 10, -1 }, { -105, 10, -2 }, { -306, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { -1, 10, -1 }, { -69, 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 { 61037, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 166, 10, 0 } } } } }, 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 { 9, 12, 15, 21, 10, 4, 14, 1, 3, 18, 5, 22, 20, 2, 11, 13, 17, 7, 6, 19, 16, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.28", "11 0.57", "12 0.57", "14 -0.29", "15 0.69", "16 -0.3", "2 -0.57", "22 0.37", "23 0.37", "27 0.15", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.12", "9 0.14" } }, { 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 { 46, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 11 12 15 rings" } } }, count { heavy-atom 16, 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 5 } } }