PC-Compounds ::= { { id { id cid 2764 }, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { f, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22 }, aid2 { 23, 19, 24, 42, 24, 8, 11, 12, 15, 16, 17, 20, 21, 41, 9, 10, 25, 10, 26, 27, 28, 29, 13, 14, 18, 30, 19, 22, 15, 31, 23, 20, 32, 33, 21, 34, 35, 19, 24, 36, 37, 38, 39, 23, 40 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -22164, 10, -4 }, { 28091, 10, -4 }, { 51624, 10, -4 }, { 55985, 10, -4 }, { 15285, 10, -4 }, { -31274, 10, -4 }, { -58815, 10, -4 }, { 11463, 10, -4 }, { 1692, 10, -3 }, { 2424, 10, -4 }, { 5507, 10, -4 }, { 28698, 10, -4 }, { 966, 10, -3 }, { -8289, 10, -4 }, { -17586, 10, -4 }, { -39592, 10, -4 }, { -35988, 10, -4 }, { 33692, 10, -4 }, { 24163, 10, -4 }, { -54277, 10, -4 }, { -50808, 10, -4 }, { 335, 10, -4 }, { -13285, 10, -4 }, { 48232, 10, -4 }, { 10251, 10, -4 }, { 23236, 10, -4 }, { 19395, 10, -4 }, { -4833, 10, -4 }, { -718, 10, -4 }, { 35217, 10, -4 }, { -11885, 10, -4 }, { -3841, 10, -3 }, { -3659, 10, -3 }, { -30401, 10, -4 }, { -34515, 10, -4 }, { -55769, 10, -4 }, { -60399, 10, -4 }, { -54362, 10, -4 }, { -52201, 10, -4 }, { 3487, 10, -4 }, { -68602, 10, -4 }, { 61325, 10, -4 } }, y { { 27826, 10, -4 }, { 2524, 10, -3 }, { 14595, 10, -4 }, { -2899, 10, -4 }, { -13112, 10, -4 }, { 1877, 10, -4 }, { -5181, 10, -4 }, { -27265, 10, -4 }, { -37953, 10, -4 }, { -34159, 10, -4 }, { -2889, 10, -4 }, { -9817, 10, -4 }, { 10479, 10, -4 }, { -5519, 10, -4 }, { 4786, 10, -4 }, { 8291, 10, -4 }, { -11171, 10, -4 }, { 2493, 10, -4 }, { 13744, 10, -4 }, { 8278, 10, -4 }, { -10498, 10, -4 }, { 20797, 10, -4 }, { 17904, 10, -4 }, { 4153, 10, -4 }, { -2971, 10, -3 }, { -35196, 10, -4 }, { -47488, 10, -4 }, { -41162, 10, -4 }, { -29133, 10, -4 }, { -18387, 10, -4 }, { -15547, 10, -4 }, { 2839, 10, -4 }, { 18648, 10, -4 }, { -14308, 10, -4 }, { -18755, 10, -4 }, { 15043, 10, -4 }, { 12092, 10, -4 }, { -20558, 10, -4 }, { -4304, 10, -4 }, { 31098, 10, -4 }, { -4802, 10, -4 }, { 1603, 10, -3 } }, z { { 361, 10, -3 }, { 2325, 10, -4 }, { 6808, 10, -4 }, { -7262, 10, -4 }, { -2906, 10, -4 }, { 112, 10, -4 }, { -2456, 10, -4 }, { -4863, 10, -4 }, { 4013, 10, -4 }, { 481, 10, -3 }, { -1261, 10, -4 }, { -2685, 10, -4 }, { 569, 10, -4 }, { -138, 10, -3 }, { 26, 10, -3 }, { -10161, 10, -4 }, { 4878, 10, -4 }, { -1019, 10, -4 }, { 768, 10, -4 }, { -5931, 10, -4 }, { 8559, 10, -4 }, { 2209, 10, -4 }, { 2047, 10, -4 }, { -1046, 10, -4 }, { -15368, 10, -4 }, { 12368, 10, -4 }, { -491, 10, -4 }, { 853, 10, -4 }, { 13877, 10, -4 }, { -4086, 10, -4 }, { -3363, 10, -4 }, { -19617, 10, -4 }, { -12071, 10, -4 }, { 13784, 10, -4 }, { -2918, 10, -4 }, { 2579, 10, -4 }, { -14175, 10, -4 }, { 11042, 10, -4 }, { 1751, 10, -3 }, { 3616, 10, -4 }, { 377, 10, -4 }, { 7045, 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 "00000ACC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 76708, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18408317808966662063", "10411042 1 17762617291932467350", "10693767 8 18059007272870331878", "10906281 52 18189074065164900161", "10967382 1 18411420609273864578", "1100329 8 18267583696603315042", "11421498 54 16916798344196074203", "11488393 25 17487354650460508454", "11578080 2 17243006852713938391", "11719270 70 18409157801401256914", "11963148 33 18261949751926806883", "12011746 2 18410017637148358934", "12236239 1 17346883364325137981", "12592029 89 18410009918934139026", "12596602 18 16988562455092785899", 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"2019.06.18" }, value fvec { { 45408, 10, -2 }, { 1098, 10, -2 }, { 34, 10, -1 }, { 78, 10, -2 }, { 532, 10, -2 }, { 272, 10, -2 }, { -3, 10, -2 }, { -196, 10, -2 }, { -73, 10, -2 }, { -174, 10, -2 }, { 57, 10, -2 }, { 26, 10, -2 }, { 5, 10, -2 }, { 72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 98802, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 248, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "34", "1 -0.19", "10 -0.2", "11 0.1", "12 -0.05", "13 0.09", "14 -0.15", "15 0.1", "16 0.37", "17 0.37", "18 0.03", "19 0.47", "2 -0.57", "20 0.27", "21 0.27", "22 -0.15", "23 0.19", "24 0.71", "25 0.1", "26 0.1", "27 0.1", "28 0.1", "29 0.1", "3 -0.65", "30 0.15", "31 0.15", "4 -0.57", "40 0.15", "41 0.36", "42 0.5", "5 -0.37", "6 -0.84", "7 -0.9", "8 0.07", "9 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 48, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 cation", "1 7 donor", "3 3 4 24 anion", "6 11 13 14 15 22 23 rings", "6 5 11 12 13 18 19 rings", "6 6 7 16 17 20 21 rings" } } }, count { heavy-atom 24, 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 } } }