PC-Compounds ::= { { id { id cid 2832077 }, 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 }, element { o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 19, 19, 20, 20, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45 }, aid2 { 17, 18, 21, 22, 13, 17, 18, 21, 22, 23, 19, 26, 47, 25, 26, 11, 12, 16, 14, 15, 20, 17, 28, 18, 29, 24, 30, 21, 33, 22, 34, 31, 32, 24, 25, 36, 37, 38, 39, 46, 35, 27, 42, 43, 40, 48, 41, 49, 35, 50, 40, 51, 41, 52, 44, 53, 45, 54, 55, 44, 56, 45, 57, 42, 58, 43, 59, 60, 61, 62, 63, 64, 65 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -51247, 10, -4 }, { -65513, 10, -4 }, { 62512, 10, -4 }, { 54428, 10, -4 }, { -57266, 10, -4 }, { 57291, 10, -4 }, { -7675, 10, -4 }, { -4333, 10, -4 }, { -83608, 10, -4 }, { 8509, 10, -3 }, { -73349, 10, -4 }, { -8116, 10, -3 }, { -43744, 10, -4 }, { 80482, 10, -4 }, { 76288, 10, -4 }, { -96851, 10, -4 }, { -59554, 10, -4 }, { -67348, 10, -4 }, { -2019, 10, -3 }, { 99064, 10, -4 }, { 65969, 10, -4 }, { 61669, 10, -4 }, { 43021, 10, -4 }, { -32978, 10, -4 }, { -17836, 10, -4 }, { 1457, 10, -4 }, { 15668, 10, -4 }, { -76071, 10, -4 }, { -91665, 10, -4 }, { -41699, 10, -4 }, { -99404, 10, -4 }, { -107245, 10, -4 }, { 89534, 10, -4 }, { 81192, 10, -4 }, { -28771, 10, -4 }, { 107985, 10, -4 }, { 103805, 10, -4 }, { 3807, 10, -3 }, { 34482, 10, -4 }, { -89061, 10, -4 }, { -10466, 10, -3 }, { 2433, 10, -3 }, { 20743, 10, -4 }, { 103235, 10, -4 }, { 94913, 10, -4 }, { -33958, 10, -4 }, { -5704, 10, -4 }, { -68211, 10, -4 }, { -89927, 10, -4 }, { 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-20116, 10, -4 }, { 14959, 10, -4 }, { -7567, 10, -4 }, { -33551, 10, -4 }, { 10312, 10, -4 }, { 1732, 10, -3 }, { -5206, 10, -4 }, { 16659, 10, -4 }, { -30747, 10, -4 }, { -10724, 10, -4 }, { -10044, 10, -4 }, { -35478, 10, -4 }, { 25672, 10, -4 }, { 2888, 10, -3 }, { -29098, 10, -4 }, { -6689, 10, -4 }, { 29234, 10, -4 }, { -36909, 10, -4 }, { 37825, 10, -4 }, { 2064, 10, -4 }, { -22143, 10, -4 }, { 22873, 10, -4 }, { -17115, 10, -4 }, { -43964, 10, -4 }, { 16874, 10, -4 }, { 27018, 10, -4 }, { -13167, 10, -4 }, { 2491, 10, -3 }, { -40836, 10, -4 } }, z { { 9653, 10, -4 }, { -8218, 10, -4 }, { 5255, 10, -4 }, { -5593, 10, -4 }, { 808, 10, -4 }, { -139, 10, -4 }, { -5, 10, -3 }, { 4085, 10, -4 }, { -1038, 10, -4 }, { -1131, 10, -4 }, { 2994, 10, -4 }, { -4183, 10, -4 }, { 1762, 10, -4 }, { 825, 10, -4 }, { -2606, 10, -4 }, { -1964, 10, -4 }, { 4592, 10, -4 }, { -3852, 10, -4 }, { 1051, 10, -4 }, { -1633, 10, -4 }, { 196, 10, -3 }, { -2697, 10, -4 }, { 364, 10, -4 }, { 4, 10, -3 }, { 3632, 10, -4 }, { 1837, 10, -4 }, { 1334, 10, -4 }, { 5927, 10, -4 }, { -8041, 10, -4 }, { 4364, 10, -4 }, { 1017, 10, -4 }, { -5852, 10, -4 }, { 2111, 10, -4 }, { -4391, 10, -4 }, { 5336, 10, -4 }, { -317, 10, -4 }, { -3437, 10, -4 }, { -338, 10, -3 }, { 4585, 10, -4 }, { 4902, 10, -4 }, { -8833, 10, -4 }, { -2892, 10, -4 }, { 5072, 10, -4 }, { 1507, 10, -4 }, { -477, 10, -3 }, { -2776, 10, -4 }, { -2048, 10, -4 }, { 9067, 10, -4 }, { -1051, 10, -3 }, { 6612, 10, -4 }, { 335, 10, -4 }, { -6591, 10, -4 }, { 3629, 10, -4 }, { -5546, 10, -4 }, { 7551, 10, -4 }, { -704, 10, -4 }, { -3818, 10, -4 }, { -754, 10, -3 }, { 842, 10, -3 }, { 7188, 10, -4 }, { -11832, 10, -4 }, { -6048, 10, -4 }, { 8706, 10, -4 }, { 2514, 10, -4 }, { -6162, 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 "002B36CD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, 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urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 9, 8, 1, 7, 5, 6, 3 } } } } }, 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 { "61", "1 -0.57", "11 0.09", "12 0.09", "13 0.12", "14 0.09", "15 0.09", "17 0.54", "18 0.54", "19 -0.15", "2 -0.57", "21 0.54", "22 0.54", "23 0.12", "24 -0.15", "25 0.23", "26 0.13", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 0.15", "47 0.27", "48 0.15", "49 0.15", "5 -0.24", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.24", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 0.03", "8 -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 { 34, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 7 8 26 cation", "5 7 8 19 25 26 rings", "6 10 14 20 33 36 44 rings", "6 10 15 20 34 37 45 rings", "6 13 19 24 25 30 35 rings", "6 23 27 38 39 42 43 rings", "6 5 9 11 12 17 18 rings", "6 6 10 14 15 21 22 rings", "6 9 11 16 28 31 40 rings", "6 9 12 16 29 32 41 rings" } } }, count { heavy-atom 45, 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 2 } } }