PC-Compounds ::= { { id { id cid 151438 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { p, o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 3, 4, 5, 8, 21, 22, 7, 9, 10, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 23316, 10, -4 }, { 8542, 10, -4 }, { 23649, 10, -4 }, { 22234, 10, -4 }, { 34608, 10, -4 }, { -27168, 10, -4 }, { -15345, 10, -4 }, { -2672, 10, -4 }, { -393, 10, -2 }, { -27864, 10, -4 }, { -15749, 10, -4 }, { -14788, 10, -4 }, { -1856, 10, -4 }, { -2331, 10, -4 }, { -48126, 10, -4 }, { -38919, 10, -4 }, { -40773, 10, -4 }, { -3748, 10, -3 }, { -26877, 10, -4 }, { -20339, 10, -4 }, { 31984, 10, -4 }, { 30317, 10, -4 } }, y { { -605, 10, -4 }, { -6504, 10, -4 }, { 1232, 10, -4 }, { 14578, 10, -4 }, { -8627, 10, -4 }, { -27, 10, -4 }, { -6848, 10, -4 }, { 55, 10, -3 }, { -7409, 10, -4 }, { 13659, 10, -4 }, { -7894, 10, -4 }, { -17057, 10, -4 }, { 1195, 10, -4 }, { 10626, 10, -4 }, { -2634, 10, -4 }, { -17584, 10, -4 }, { -8061, 10, -4 }, { 18227, 10, -4 }, { 14133, 10, -4 }, { 2013, 10, -3 }, { 415, 10, -3 }, { 2013, 10, -3 } }, z { { -449, 10, -4 }, { -3345, 10, -4 }, { 15614, 10, -4 }, { -5908, 10, -4 }, { -6225, 10, -4 }, { 3088, 10, -4 }, { -2163, 10, -4 }, { 1811, 10, -4 }, { -404, 10, -4 }, { -2018, 10, -4 }, { -13091, 10, -4 }, { 1836, 10, -4 }, { 12712, 10, -4 }, { -2395, 10, -4 }, { 3998, 10, -4 }, { 3645, 10, -4 }, { -11246, 10, -4 }, { 63, 10, -3 }, { -12926, 10, -4 }, { 259, 10, -3 }, { 19885, 10, -4 }, { -6126, 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 "00024F8E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -168523, 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 { 25407, 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 { "11062470 55 11097854103383848975", "12162725 195 18334295370512337469", "12932764 1 17489584580199676279", "14144814 61 17894909616057078089", "14325111 11 18411140238145732735", "14390081 3 17988637484940981545", "170605 34 18041846254386983204", "177051 138 18341894099608835895", "190213 19 18412261744369655223", "21028194 46 18060421309025951647", "3248919 1 18408035225930599775" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18119, 10, -2 }, { 672, 10, -2 }, { 117, 10, -2 }, { 87, 10, -2 }, { 152, 10, -2 }, { 39, 10, -2 }, { -26, 10, -2 }, { -54, 10, -2 }, { 23, 10, -2 }, { 24, 10, -2 }, { 2, 10, -1 }, { -61, 10, -2 }, { 3, 10, -2 }, { 9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 318048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1209, 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 "2010.05.05" }, value ivec { 2, 11, 3, 13, 12, 6, 5, 10, 4, 7, 8, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 1.51", "10 0.27", "2 -0.55", "21 0.5", "22 0.5", "3 -0.77", "4 -0.77", "5 -0.7", "6 -0.81", "7 0.27", "8 0.28", "9 0.27" } }, { 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 { 4, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "4 1 3 4 5 anion" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }