PC-Compounds ::= { { id { id cid 14466463 }, 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 }, element { s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 6, 8, 11, 24, 12, 25, 12, 7, 8, 15, 7, 9, 10, 12, 13, 11, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 5, bottom 11, below 14, 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 }, conformers { { x { { -13449, 10, -4 }, { -39359, 10, -4 }, { 30313, 10, -4 }, { 20623, 10, -4 }, { -3832, 10, -4 }, { 4295, 10, -4 }, { 7225, 10, -4 }, { -1622, 10, -3 }, { 578, 10, -3 }, { 12493, 10, -4 }, { -27684, 10, -4 }, { 19816, 10, -4 }, { 7893, 10, -4 }, { -18568, 10, -4 }, { -3155, 10, -4 }, { 16282, 10, -4 }, { 234, 10, -3 }, { 152, 10, -4 }, { 9514, 10, -4 }, { 23158, 10, -4 }, { 11402, 10, -4 }, { -25756, 10, -4 }, { -29429, 10, -4 }, { -46596, 10, -4 }, { 3868, 10, -3 } }, y { { 13625, 10, -4 }, { -2222, 10, -4 }, { -5152, 10, -4 }, { -15963, 10, -4 }, { -11263, 10, -4 }, { 11332, 10, -4 }, { -216, 10, -3 }, { -4133, 10, -4 }, { 11222, 10, -4 }, { 22707, 10, -4 }, { -9387, 10, -4 }, { -8605, 10, -4 }, { -1124, 10, -4 }, { -5153, 10, -4 }, { -19817, 10, -4 }, { 10039, 10, -4 }, { 20655, 10, -4 }, { 3087, 10, -4 }, { 32442, 10, -4 }, { 21426, 10, -4 }, { 23151, 10, -4 }, { -8204, 10, -4 }, { -20013, 10, -4 }, { -5767, 10, -4 }, { -9262, 10, -4 } }, z { { -2511, 10, -4 }, { -497, 10, -4 }, { -8421, 10, -4 }, { 9151, 10, -4 }, { -2359, 10, -4 }, { 1397, 10, -4 }, { -545, 10, -3 }, { -5604, 10, -4 }, { 16677, 10, -4 }, { -4693, 10, -4 }, { 2882, 10, -4 }, { -572, 10, -4 }, { -16381, 10, -4 }, { -16262, 10, -4 }, { -7857, 10, -4 }, { 1958, 10, -3 }, { 21092, 10, -4 }, { 21395, 10, -4 }, { -623, 10, -4 }, { -2532, 10, -4 }, { -15592, 10, -4 }, { 13609, 10, -4 }, { 859, 10, -4 }, { 4944, 10, -4 }, { -5367, 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 "00DCBD9F00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 217979, 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 { 45725, 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 { "10130415 120 18342179955747360363", "10219947 1 17418097611090047319", "12423570 1 9919724271627796432", "12932764 1 16733530720108252311", "14128692 85 18341339941421762692", "14817 1 13879204259166017856", "161256 15 18410852195963930276", "16945 1 18335417984552738934", "20645477 70 18340204215257903759", "20653091 64 18412267267444410001", "21028194 46 8358253739600584287", "21040471 1 17766272463576819269", "23552333 60 18270972339573621544", "23552423 10 18263641925853127037", "2748010 2 18340470180442829740", "5084963 1 18342455954556443889", "528862 383 18338793545379657308", "528886 8 18120655996227583628", "7364860 26 18200031883809693364" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22821, 10, -2 }, { 418, 10, -2 }, { 191, 10, -2 }, { 104, 10, -2 }, { 293, 10, -2 }, { 71, 10, -2 }, { -37, 10, -2 }, { -162, 10, -2 }, { 3, 10, -1 }, { -81, 10, -2 }, { -5, 10, -2 }, { -38, 10, -2 }, { 18, 10, -2 }, { -2, 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 { 441983, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1405, 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 { 7, 20, 5, 22, 21, 6, 14, 16, 2, 12, 10, 4, 13, 3, 17, 1, 9, 15, 19, 18, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "11 0.28", "12 0.66", "15 0.36", "2 -0.68", "24 0.4", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.23", "7 0.33", "8 0.5" } }, { 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 12 anion", "3 6 9 10 hydrophobe", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }