PC-Compounds ::= { { id { id cid 53092283 }, 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, 43, 44, 45, 46, 47, 48, 49 }, element { s, f, o, o, o, o, n, n, n, c, c, c, c, c, 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, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 18, 19, 19, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 17, 25, 27, 11, 12, 24, 26, 20, 23, 17, 20, 22, 10, 23, 38, 13, 17, 11, 15, 16, 13, 32, 33, 19, 15, 18, 21, 34, 18, 35, 36, 20, 37, 39, 40, 41, 25, 42, 24, 43, 44, 45, 27, 28, 29, 30, 46, 31, 47, 31, 48, 49 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -29085, 10, -4 }, { -10937, 10, -4 }, { 15599, 10, -4 }, { 1414, 10, -4 }, { -34601, 10, -4 }, { 30818, 10, -4 }, { -30603, 10, -4 }, { 202, 10, -2 }, { -8303, 10, -4 }, { 30754, 10, -4 }, { 2836, 10, -3 }, { 10776, 10, -4 }, { -4101, 10, -4 }, { 54433, 10, -4 }, { 4379, 10, -3 }, { 39001, 10, -4 }, { -21077, 10, -4 }, { 52037, 10, -4 }, { -12305, 10, -4 }, { -27024, 10, -4 }, { 68376, 10, -4 }, { -4356, 10, -3 }, { 20804, 10, -4 }, { 7121, 10, -4 }, { -44636, 10, -4 }, { -12296, 10, -4 }, { -18391, 10, -4 }, { -20113, 10, -4 }, { -32304, 10, -4 }, { -34025, 10, -4 }, { -40121, 10, -4 }, { 1538, 10, -3 }, { 13487, 10, -4 }, { 46371, 10, -4 }, { 37303, 10, -4 }, { 60234, 10, -4 }, { -8647, 10, -4 }, { 10969, 10, -4 }, { 71972, 10, -4 }, { 68814, 10, -4 }, { 75239, 10, -4 }, { -51785, 10, -4 }, { 821, 10, -3 }, { 1288, 10, -4 }, { -53908, 10, -4 }, { -15756, 10, -4 }, { -37047, 10, -4 }, { -40117, 10, -4 }, { -50953, 10, -4 } }, y { { -1654, 10, -4 }, { 19241, 10, -4 }, { -15764, 10, -4 }, { 2983, 10, -3 }, { -42658, 10, -4 }, { 28724, 10, -4 }, { -23241, 10, -4 }, { 9722, 10, -4 }, { -15423, 10, -4 }, { 911, 10, -4 }, { -11703, 10, -4 }, { -27322, 10, -4 }, { -26297, 10, -4 }, { -3852, 10, -4 }, { 4836, 10, -4 }, { -20393, 10, -4 }, { -14479, 10, -4 }, { -16467, 10, -4 }, { -35508, 10, -4 }, { -34321, 10, -4 }, { 335, 10, -4 }, { -19822, 10, -4 }, { 22641, 10, -4 }, { 29007, 10, -4 }, { -8688, 10, -4 }, { 29274, 10, -4 }, { 2389, 10, -3 }, { 34107, 10, -4 }, { 23342, 10, -4 }, { 33559, 10, -4 }, { 28176, 10, -4 }, { -28451, 10, -4 }, { -36123, 10, -4 }, { 14449, 10, -4 }, { -30215, 10, -4 }, { -23327, 10, -4 }, { -43933, 10, -4 }, { 6212, 10, -4 }, { 7509, 10, -4 }, { 4971, 10, -4 }, { -82, 10, -2 }, { -25956, 10, -4 }, { 39057, 10, -4 }, { 22713, 10, -4 }, { -4377, 10, -4 }, { 386, 10, -2 }, { 19144, 10, -4 }, { 37365, 10, -4 }, { 27748, 10, -4 } }, z { { 18179, 10, -4 }, { -25806, 10, -4 }, { -8077, 10, -4 }, { -3521, 10, -4 }, { -8115, 10, -4 }, { 11912, 10, -4 }, { 4228, 10, -4 }, { 2893, 10, -4 }, { 7659, 10, -4 }, { 434, 10, -4 }, { -5018, 10, -4 }, { -1496, 10, -4 }, { 264, 10, -4 }, { 105, 10, -3 }, { 3468, 10, -4 }, { -7435, 10, -4 }, { 9227, 10, -4 }, { -44, 10, -2 }, { -5125, 10, -4 }, { -3255, 10, -4 }, { 4284, 10, -4 }, { 7421, 10, -4 }, { 8259, 10, -4 }, { 9375, 10, -4 }, { 14758, 10, -4 }, { -4355, 10, -4 }, { -15687, 10, -4 }, { 6139, 10, -4 }, { -16525, 10, -4 }, { 5299, 10, -4 }, { -6033, 10, -4 }, { 8417, 10, -4 }, { -7449, 10, -4 }, { 7679, 10, -4 }, { -1176, 10, -3 }, { -6369, 10, -4 }, { -10882, 10, -4 }, { 422, 10, -4 }, { -3161, 10, -4 }, { 14198, 10, -4 }, { 4407, 10, -4 }, { 4032, 10, -4 }, { 13596, 10, -4 }, { 16225, 10, -4 }, { 18247, 10, -4 }, { 15014, 10, -4 }, { -25346, 10, -4 }, { 13445, 10, -4 }, { -6687, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A1FBB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948724, 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 { 4576, 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 { "10290309 65 18270126712786545326", "108634 29 18197784293496312974", "11014199 57 18122913297857776690", "11135609 187 18048868607779473453", "12156800 1 18047153502107915482", "12422481 6 18118432651458575625", "13402501 40 18337394829424641825", "16993438 75 18336266743284220851", "20764821 26 18338237055078180673", "22113638 7 16899890384964260109", "25019877 29 17560536053473662855", "25265897 201 17270925824187553063", "3052486 1 18187651263090862578", "35225 105 17825077399326003309", "437795 51 18191013505826148701", "4409770 3 18336541621180732094", "469060 322 16733275564358796503", "508706 21 18409162195120833815", "7237137 82 18262252062094799164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59612, 10, -2 }, { 1095, 10, -2 }, { 591, 10, -2 }, { 143, 10, -2 }, { 1477, 10, -2 }, { 75, 10, -2 }, { 32, 10, -2 }, { 91, 10, -2 }, { -124, 10, -2 }, { -653, 10, -2 }, { 8, 10, -1 }, { -131, 10, -2 }, { -67, 10, -2 }, { 195, 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 { 1287361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3305, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 64, 84, 22, 75, 77, 23, 13, 88, 54, 97, 68, 46, 43, 40, 79, 18, 39, 48, 82, 61, 8, 95, 6, 26, 30, 9, 51, 5, 50, 99, 29, 53, 24, 71, 47, 56, 44, 38, 10, 93, 87, 59, 91, 57, 65, 86, 16, 42, 67, 36, 58, 45, 55, 17, 83, 73, 74, 35, 32, 81, 85, 15, 3, 94, 66, 62, 69, 98, 72, 31, 52, 96, 60, 92, 2, 33, 80, 14, 19, 27, 70, 11, 34, 41, 4, 21, 78, 25, 49, 7, 37, 20, 12, 28, 76, 90, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.12", "11 0.08", "12 0.42", "13 0.03", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.65", "18 -0.15", "19 -0.14", "2 -0.19", "20 0.62", "21 0.14", "22 -0.04", "23 0.57", "24 0.34", "25 -0.05", "26 0.08", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.36", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.23", "8 -0.55", "9 -0.62" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 7 17 22 25 rings", "6 10 11 14 15 16 18 rings", "6 26 27 28 29 30 31 rings", "6 7 9 13 17 19 20 rings" } } }, count { heavy-atom 31, 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 3 } } }