PC-Compounds ::= { { id { id cid 69416964 }, 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 }, element { o, o, o, 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, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 19, 16, 23, 19, 5, 10, 14, 6, 7, 8, 11, 9, 30, 31, 12, 13, 12, 32, 33, 11, 15, 34, 35, 19, 36, 37, 18, 38, 16, 39, 18, 20, 21, 22, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 50, 51, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 56 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 49278, 10, -4 }, { -38868, 10, -4 }, { 4226, 10, -3 }, { -452, 10, -4 }, { 13011, 10, -4 }, { 19603, 10, -4 }, { 19398, 10, -4 }, { 33781, 10, -4 }, { 34678, 10, -4 }, { -2262, 10, -4 }, { 10032, 10, -4 }, { 40924, 10, -4 }, { 40008, 10, -4 }, { -11052, 10, -4 }, { -15553, 10, -4 }, { -25751, 10, -4 }, { 53336, 10, -4 }, { -23559, 10, -4 }, { 43853, 10, -4 }, { 59142, 10, -4 }, { 6392, 10, -3 }, { 41074, 10, -4 }, { -40028, 10, -4 }, { -54419, 10, -4 }, { -62834, 10, -4 }, { -5938, 10, -3 }, { -76212, 10, -4 }, { -72756, 10, -4 }, { -81172, 10, -4 }, { 1737, 10, -3 }, { 1517, 10, -3 }, { 39524, 10, -4 }, { 37026, 10, -4 }, { 11721, 10, -4 }, { 51731, 10, -4 }, { 33399, 10, -4 }, { 49186, 10, -4 }, { -8831, 10, -4 }, { -16468, 10, -4 }, { -32002, 10, -4 }, { 51715, 10, -4 }, { 67651, 10, -4 }, { 62487, 10, -4 }, { 59968, 10, -4 }, { 7133, 10, -3 }, { 69233, 10, -4 }, { 32534, 10, -4 }, { 3778, 10, -3 }, { 43168, 10, -4 }, { -36798, 10, -4 }, { -34323, 10, -4 }, { -591, 10, -2 }, { -52937, 10, -4 }, { -82767, 10, -4 }, { -76622, 10, -4 }, { -91588, 10, -4 } }, y { { -19662, 10, -4 }, { 7172, 10, -4 }, { -7426, 10, -4 }, { 21724, 10, -4 }, { 24556, 10, -4 }, { 13174, 10, -4 }, { 37777, 10, -4 }, { 13428, 10, -4 }, { 3633, 10, -3 }, { 8368, 10, -4 }, { 2954, 10, -4 }, { 24168, 10, -4 }, { 1286, 10, -4 }, { 30053, 10, -4 }, { 3209, 10, -4 }, { 11276, 10, -4 }, { -30289, 10, -4 }, { 25163, 10, -4 }, { -8741, 10, -4 }, { -41398, 10, -4 }, { -24927, 10, -4 }, { -35295, 10, -4 }, { -6429, 10, -4 }, { -10565, 10, -4 }, { -9198, 10, -4 }, { -15779, 10, -4 }, { -13046, 10, -4 }, { -19626, 10, -4 }, { -1826, 10, -3 }, { 44411, 10, -4 }, { 42524, 10, -4 }, { 4538, 10, -3 }, { 35906, 10, -4 }, { -7248, 10, -4 }, { 24214, 10, -4 }, { -3439, 10, -4 }, { 415, 10, -3 }, { 40322, 10, -4 }, { -7184, 10, -4 }, { 31359, 10, -4 }, { -44925, 10, -4 }, { -37703, 10, -4 }, { -49946, 10, -4 }, { -18818, 10, -4 }, { -18836, 10, -4 }, { -33211, 10, -4 }, { -36596, 10, -4 }, { -28754, 10, -4 }, { -44991, 10, -4 }, { -8071, 10, -4 }, { -12992, 10, -4 }, { -5126, 10, -4 }, { -16871, 10, -4 }, { -11976, 10, -4 }, { -23679, 10, -4 }, { -21253, 10, -4 } }, z { { 7475, 10, -4 }, { -1711, 10, -4 }, { -10771, 10, -4 }, { -1081, 10, -4 }, { -236, 10, -4 }, { 3989, 10, -4 }, { 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"2019.06.18" }, value fvec { { 57422, 10, -2 }, { 2071, 10, -2 }, { 515, 10, -2 }, { 105, 10, -2 }, { 3271, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { 2555, 10, -2 }, { -17, 10, -2 }, { -967, 10, -2 }, { -89, 10, -2 }, { 32, 10, -2 }, { 48, 10, -2 }, { 13, 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 { 1249443, 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 { 3145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 14, 69, 66, 31, 60, 46, 12, 72, 74, 44, 83, 25, 33, 59, 65, 23, 41, 58, 55, 64, 75, 20, 37, 76, 63, 71, 48, 85, 80, 67, 16, 28, 32, 61, 2, 17, 62, 26, 68, 39, 19, 40, 27, 56, 29, 18, 45, 43, 4, 77, 38, 73, 24, 42, 11, 81, 57, 36, 10, 15, 51, 82, 84, 34, 6, 8, 70, 50, 21, 3, 53, 49, 78, 5, 35, 52, 22, 79, 9, 47, 13, 7, 30 } } } } }, 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 { "36", "1 -0.43", "10 -0.2", "11 -0.15", "12 -0.29", "13 0.2", "14 -0.18", "15 -0.11", "16 0.08", "17 0.28", "18 -0.15", "19 0.66", "2 -0.36", "23 0.42", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "5 -0.33", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.05", "7 0.18", "8 -0.09", "9 0.14" } }, { 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 { 74, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "4 17 20 21 22 hydrophobe", "5 4 5 6 10 11 rings", "6 24 25 26 27 28 29 rings", "6 4 10 14 15 16 18 rings", "6 5 6 7 8 9 12 rings" } } }, count { heavy-atom 29, 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 } } }