PC-Compounds ::= { { id { id cid 5486953 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { s, o, o, o, o, o, o, o, o, o, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 35, 35, 37, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 22, 31, 19, 22, 19, 23, 20, 50, 24, 33, 28, 37, 33, 34, 36, 38, 43, 72, 44, 73, 43, 44, 35, 38, 58, 36, 41, 62, 42, 70, 71, 19, 20, 21, 45, 46, 22, 47, 23, 24, 48, 26, 25, 27, 28, 28, 49, 29, 30, 32, 51, 52, 33, 34, 35, 53, 54, 34, 55, 56, 36, 57, 59, 60, 61, 39, 40, 63, 64, 42, 65, 66, 43, 67, 68, 44, 69 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 19, top 20, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 18, bottom 3, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 22, bottom 18, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 20, bottom 2, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 15, top 31, bottom 36, below 57, parity clockwise, type tetrahedral }, tetrahedral { center 42, above 17, top 40, bottom 44, below 69, parity clockwise, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 22389, 10, -4 }, { 18488, 10, -4 }, { -17, 10, -4 }, { 8124, 10, -4 }, { -21402, 10, -4 }, { -27169, 10, -4 }, { -31683, 10, -4 }, { -48091, 10, -4 }, { 29539, 10, -4 }, { 16441, 10, -4 }, { 51936, 10, -4 }, { 3138, 10, -4 }, { 66944, 10, -4 }, { -15322, 10, -4 }, { 13733, 10, -4 }, { 48647, 10, -4 }, { -6511, 10, -4 }, { -3736, 10, -4 }, { 481, 10, -3 }, { 6427, 10, -4 }, { -10629, 10, -4 }, { 19422, 10, -4 }, { -8221, 10, -4 }, { -18878, 10, -4 }, { -24611, 10, -4 }, { -13742, 10, -4 }, { -3312, 10, -3 }, { -21962, 10, -4 }, { -39992, 10, -4 }, { -35207, 10, -4 }, { 28826, 10, -4 }, { -47505, 10, -4 }, { -2951, 10, -3 }, { -44075, 10, -4 }, { 27484, 10, -4 }, { 35061, 10, -4 }, { -23675, 10, -4 }, { 9321, 10, -4 }, { -5627, 10, -4 }, { -9547, 10, -4 }, { 57889, 10, -4 }, { -2228, 10, -4 }, { 59504, 10, -4 }, { -5664, 10, -4 }, { -11076, 10, -4 }, { 4447, 10, -4 }, { 3326, 10, -4 }, { 28124, 10, -4 }, { -11212, 10, -4 }, { 14832, 10, -4 }, { -47069, 10, -4 }, { -32849, 10, -4 }, { 23424, 10, -4 }, { 3928, 10, -3 }, { -43981, 10, -4 }, { -5831, 10, -3 }, { 31895, 10, -4 }, { 717, 10, -3 }, { -28674, 10, -4 }, { -27514, 10, -4 }, { -1293, 10, -3 }, { 52443, 10, -4 }, { -9062, 10, -4 }, { -10637, 10, -4 }, { -7402, 10, -4 }, { -20411, 10, -4 }, { 54364, 10, -4 }, { 67595, 10, -4 }, { 8636, 10, -4 }, { -4412, 10, -4 }, { -1099, 10, -4 }, { 53154, 10, -4 }, { 772, 10, -4 } }, y { { 16089, 10, -4 }, { 4276, 10, -3 }, { 46812, 10, -4 }, { 37561, 10, -4 }, { 13485, 10, -4 }, { 1491, 10, -3 }, { -2583, 10, -4 }, { -21806, 10, -4 }, { -19218, 10, -4 }, { -34894, 10, -4 }, { 7621, 10, -4 }, { -30207, 10, -4 }, { -3915, 10, -4 }, { -42501, 10, -4 }, { -13473, 10, -4 }, { -11229, 10, -4 }, { -61767, 10, -4 }, { 3786, 10, -3 }, { 47104, 10, -4 }, { 30479, 10, -4 }, { 30079, 10, -4 }, { 312, 10, -2 }, { 35854, 10, -4 }, { 19006, 10, -4 }, { 13549, 10, -4 }, { 3086, 10, -3 }, { 1847, 10, -4 }, { 19574, 10, -4 }, { -535, 10, -3 }, { -317, 10, -3 }, { 5702, 10, -4 }, { -16705, 10, -4 }, { 228, 10, -3 }, { -14742, 10, -4 }, { -9306, 10, -4 }, { -1393, 10, -3 }, { 2196, 10, -3 }, { -26062, 10, -4 }, { -27689, 10, -4 }, { -42174, 10, -4 }, { -1444, 10, -3 }, { -47931, 10, -4 }, { -3243, 10, -4 }, { -40257, 10, -4 }, { 43561, 10, -4 }, { 57461, 10, -4 }, { 20344, 10, -4 }, { 32813, 10, -4 }, { 36142, 10, -4 }, { 32795, 10, -4 }, { 1119, 10, -4 }, { -9458, 10, -4 }, { 7964, 10, -4 }, { 8487, 10, -4 }, { -26489, 10, -4 }, { -15836, 10, -4 }, { -14674, 10, -4 }, { -7001, 10, -4 }, { 16842, 10, -4 }, { 32221, 10, -4 }, { 21418, 10, -4 }, { -6987, 10, -4 }, { -2112, 10, -3 }, { -24383, 10, -4 }, { -4836, 10, -3 }, { -42525, 10, -4 }, { -23339, 10, -4 }, { -16409, 10, -4 }, { -47998, 10, -4 }, { -67342, 10, -4 }, { -65856, 10, -4 }, { 14755, 10, -4 }, { -25181, 10, -4 } }, z { { -3965, 10, -4 }, { -5257, 10, -4 }, { 9218, 10, -4 }, { -33945, 10, -4 }, { -16211, 10, -4 }, { 32245, 10, -4 }, { -28988, 10, -4 }, { -12897, 10, -4 }, { 7483, 10, -4 }, { -2205, 10, -3 }, { 14807, 10, -4 }, { 15102, 10, -4 }, { 27316, 10, -4 }, { 19818, 10, -4 }, { -13475, 10, -4 }, { -2972, 10, -4 }, { 2185, 10, -4 }, { -13184, 10, -4 }, { -4412, 10, -4 }, { -21628, 10, -4 }, { -2605, 10, -4 }, { -1371, 10, -3 }, { 9741, 10, -4 }, { -3463, 10, -4 }, { 8099, 10, -4 }, { 21397, 10, -4 }, { 6521, 10, -4 }, { 20531, 10, -4 }, { 17657, 10, -4 }, { -5658, 10, -4 }, { -17267, 10, -4 }, { 10729, 10, -4 }, { -17966, 10, -4 }, { -3777, 10, -4 }, { -14574, 10, -4 }, { -2145, 10, -4 }, { 44131, 10, -4 }, { -17351, 10, -4 }, { -15171, 10, -4 }, { -12184, 10, -4 }, { 7651, 10, -4 }, { -1, 10, -3 }, { 17607, 10, -4 }, { 12629, 10, -4 }, { -18988, 10, -4 }, { -797, 10, -3 }, { -24341, 10, -4 }, { -2016, 10, -3 }, { 30502, 10, -4 }, { -39128, 10, -4 }, { 2295, 10, -3 }, { 24874, 10, -4 }, { -26527, 10, -4 }, { -18917, 10, -4 }, { 14116, 10, -4 }, { 1218, 10, -3 }, { -23079, 10, -4 }, { -9201, 10, -4 }, { 52426, 10, -4 }, { 44082, 10, -4 }, { 46206, 10, -4 }, { -11379, 10, -4 }, { -7112, 10, -4 }, { -24344, 10, -4 }, { -20996, 10, -4 }, { -10625, 10, -4 }, { 12949, 10, -4 }, { 3011, 10, -4 }, { -1319, 10, -4 }, { -6088, 10, -4 }, { 9797, 10, -4 }, { 21429, 10, -4 }, { 23187, 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 "0053B96900000001" }, { 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 { 1138426, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 12271, 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 { "10842077 115 17395578290467231980", "12156800 1 14941877342590499053", "13947930 73 17895758537750092867", "15264996 55 18044945575686710138", "15351339 4 17332251304074743500", "20764821 26 18046660903824504746", "25019877 29 17060336374524691158", "392239 28 17489010661137567200", "463206 1 18052275173410324957", "469060 322 18262814959949359273", "56638632 33 18196084676078950651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 8181, 10, -1 }, { 914, 10, -2 }, { 798, 10, -2 }, { 326, 10, -2 }, { 1156, 10, -2 }, { 327, 10, -2 }, { -161, 10, -2 }, { 361, 10, -2 }, { -56, 10, -1 }, { -113, 10, -2 }, { 85, 10, -2 }, { -73, 10, -2 }, { -172, 10, -2 }, { -163, 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 { 1759957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4539, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 13, 41, 34, 32, 7, 39, 16, 26, 14, 20, 27, 56, 46, 35, 6, 25, 49, 10, 2, 58, 17, 4, 33, 43, 22, 37, 44, 42, 9, 53, 8, 21, 3, 29, 19, 23, 11, 36, 24, 52, 15, 45, 57, 47, 5, 40, 54, 55, 12, 31, 38, 48, 50, 30, 28, 51 } } } } }, 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 { "51", "1 -0.46", "10 -0.57", "11 -0.65", "12 -0.65", "13 -0.57", "14 -0.57", "15 -0.73", "16 -0.73", "17 -0.99", "18 0.14", "19 0.56", "2 -0.56", "20 0.28", "21 -0.14", "22 0.51", "23 0.08", "24 0.08", "25 0.03", "26 -0.15", "27 -0.17", "28 0.08", "29 0.14", "3 -0.36", "30 0.03", "31 0.23", "32 0.06", "33 0.71", "34 0.49", "35 0.36", "36 0.57", "37 0.28", "38 0.57", "39 0.06", "4 -0.68", "41 0.36", "42 0.33", "43 0.66", "44 0.66", "49 0.15", "5 -0.23", "50 0.4", "58 0.37", "6 -0.36", "62 0.37", "7 -0.57", "70 0.36", "71 0.36", "72 0.5", "73 0.5", "8 -0.57", "9 -0.57" } }, { 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 { 152, 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 { "24", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 donor", "1 16 donor", "1 17 cation", "1 17 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 13 43 anion", "3 12 14 44 anion", "5 2 18 19 20 22 rings", "5 27 29 30 32 34 rings", "5 3 18 19 21 23 rings", "6 21 23 24 25 26 28 rings", "6 5 24 25 27 30 33 rings" } } }, count { heavy-atom 44, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 40 } } }