PC-Compounds ::= { { id { id cid 69434366 }, 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 }, element { cl, s, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 13, 4, 5, 7, 10, 19, 9, 9, 23, 9, 13, 14, 12, 24, 12, 15, 16, 25, 17, 18, 26, 20, 27, 21, 28, 19, 29, 19, 30, 22, 31, 22, 32, 33 }, order { single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 2, lbottom 24, right 12, rtop 11, rbottom 25, parity any, type planar } }, 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 }, conformers { { x { { 11263, 10, -4 }, { -6625, 10, -4 }, { 58863, 10, -4 }, { -4005, 10, -4 }, { -9809, 10, -4 }, { 8218, 10, -4 }, { 7263, 10, -4 }, { 24824, 10, -4 }, { 12823, 10, -4 }, { -19216, 10, -4 }, { -32575, 10, -4 }, { -22334, 10, -4 }, { 25024, 10, -4 }, { 36124, 10, -4 }, { -3102, 10, -3 }, { -43951, 10, -4 }, { 36521, 10, -4 }, { 47622, 10, -4 }, { 4782, 10, -3 }, { -40841, 10, -4 }, { -53772, 10, -4 }, { -52217, 10, -4 }, { 11327, 10, -4 }, { -24155, 10, -4 }, { -16805, 10, -4 }, { 36154, 10, -4 }, { -22205, 10, -4 }, { -45556, 10, -4 }, { 36846, 10, -4 }, { 56425, 10, -4 }, { -39629, 10, -4 }, { -62649, 10, -4 }, { -59867, 10, -4 } }, y { { 21205, 10, -4 }, { -27257, 10, -4 }, { 1975, 10, -3 }, { -36424, 10, -4 }, { -32646, 10, -4 }, { -9263, 10, -4 }, { -17174, 10, -4 }, { -1409, 10, -4 }, { -944, 10, -3 }, { -16541, 10, -4 }, { 3662, 10, -4 }, { -6376, 10, -4 }, { 1248, 10, -3 }, { -815, 10, -3 }, { 16574, 10, -4 }, { 377, 10, -4 }, { 19627, 10, -4 }, { -1003, 10, -4 }, { 12886, 10, -4 }, { 26202, 10, -4 }, { 10003, 10, -4 }, { 22917, 10, -4 }, { -16332, 10, -4 }, { -18174, 10, -4 }, { -5135, 10, -4 }, { -18975, 10, -4 }, { 19315, 10, -4 }, { -9623, 10, -4 }, { 30452, 10, -4 }, { -6247, 10, -4 }, { 36257, 10, -4 }, { 744, 10, -3 }, { 3041, 10, -3 } }, z { { 10056, 10, -4 }, { -2569, 10, -4 }, { -6878, 10, -4 }, { 8429, 10, -4 }, { -15711, 10, -4 }, { 17867, 10, -4 }, { -4161, 10, -4 }, { 3062, 10, -4 }, { 6525, 10, -4 }, { 2232, 10, -4 }, { -3652, 10, -4 }, { -6081, 10, -4 }, { 4336, 10, -4 }, { -1572, 10, -4 }, { -8693, 10, -4 }, { 372, 10, -3 }, { 978, 10, -4 }, { -4929, 10, -4 }, { -3654, 10, -4 }, { -6364, 10, -4 }, { 605, 10, -3 }, { 1008, 10, -4 }, { -13568, 10, -4 }, { 11734, 10, -4 }, { -15373, 10, -4 }, { -2575, 10, -4 }, { -14442, 10, -4 }, { 7664, 10, -4 }, { 1916, 10, -4 }, { -8526, 10, -4 }, { -10285, 10, -4 }, { 1176, 10, -3 }, { 2817, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04237BFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 52165, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30466, 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 { "10447042 23 9151164338142074344", "10681291 71 18411139121581031121", "11014199 57 17615691069045441398", "12107183 9 18262224522791221874", "12363563 72 9583231790563307325", "12769317 202 18268984294081229225", "12788726 201 18120638391442110699", "13402501 40 18410013213237553005", "13944108 23 17836083369018749433", "14251757 5 18341899644469975128", "14251764 38 17836353114661152456", "14251764 75 18410864226537098281", "14341114 328 15864365639631194045", "1454969 45 18412822522024731951", "14790565 3 18411423868985867401", "151778 21 18337665304931903155", "17834072 32 18410573980925088253", "18785283 64 18118962499139339659", "21033648 29 18412257363329479745", "21756936 100 18261390100264636130", "21864079 5 18337660945677117949", "221357 26 18200027494394964223", "22182937 141 18339363079860938883", "23402655 69 18411419557571243140", "23558518 356 17755578596584931608", "23559900 14 17759799244357691603", "2637199 183 18410292484568642595", "350125 39 18340770446528941387", "474 4 18269270175968685731", "5048184 11 18412818076015908773", "5252454 2 18336816541979411213", "5283173 99 18196369441407513280", "59755656 520 17167863088930615882", "7399639 24 17051036898666013578", "7808743 9 18336545005477772249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42861, 10, -2 }, { 1179, 10, -2 }, { 366, 10, -2 }, { 106, 10, -2 }, { 8, 10, -2 }, { 227, 10, -2 }, { 1, 10, -1 }, { -1052, 10, -2 }, { -142, 10, -2 }, { 108, 10, -2 }, { -34, 10, -2 }, { 5, 10, -2 }, { 24, 10, -2 }, { -4, 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 { 892096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 77, 88, 48, 47, 96, 17, 55, 30, 74, 45, 94, 58, 62, 91, 54, 97, 39, 57, 67, 95, 21, 65, 79, 42, 12, 9, 19, 90, 44, 72, 56, 28, 83, 84, 38, 66, 80, 82, 75, 59, 50, 37, 40, 4, 78, 22, 53, 43, 20, 46, 3, 31, 68, 52, 73, 51, 41, 85, 49, 64, 6, 26, 13, 93, 60, 24, 69, 34, 18, 35, 87, 81, 92, 63, 10, 86, 23, 11, 32, 25, 89, 61, 36, 70, 71, 15, 27, 16, 33, 7, 8, 5, 14, 29, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 -0.17", "11 0.03", "12 -0.18", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.42", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.79", "8 0.09", "9 0.72" } }, { 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 { 5, 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 { "6", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 11 15 16 20 21 22 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }