PC-Compounds ::= { { id { id cid 69157661 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 12, 13, 14, 15, 22, 16, 23, 24, 8, 9, 10, 24, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 15, 16, 18, 19, 18, 19, 20, 39, 40, 21, 41, 24, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, 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, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 17, lbottom 41, right 21, rtop 24, rbottom 42, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -65407, 10, -4 }, { -20608, 10, -4 }, { -4929, 10, -4 }, { -8504, 10, -4 }, { 62501, 10, -4 }, { -47112, 10, -4 }, { 64508, 10, -4 }, { -48534, 10, -4 }, { -59765, 10, -4 }, { -42891, 10, -4 }, { -53065, 10, -4 }, { -64021, 10, -4 }, { -28117, 10, -4 }, { -6998, 10, -4 }, { 829, 10, -4 }, { -973, 10, -4 }, { 20707, 10, -4 }, { 14681, 10, -4 }, { 12879, 10, -4 }, { 35151, 10, -4 }, { 42463, 10, -4 }, { 3789, 10, -4 }, { -1559, 10, -4 }, { 57313, 10, -4 }, { 58597, 10, -4 }, { 79065, 10, -4 }, { -39057, 10, -4 }, { -55909, 10, -4 }, { -67606, 10, -4 }, { -58605, 10, -4 }, { -44211, 10, -4 }, { -48926, 10, -4 }, { -54719, 10, -4 }, { -45525, 10, -4 }, { -56853, 10, -4 }, { -73737, 10, -4 }, { -25837, 10, -4 }, { -25285, 10, -4 }, { 21228, 10, -4 }, { 17763, 10, -4 }, { 40242, 10, -4 }, { 37989, 10, -4 }, { -2478, 10, -4 }, { 9013, 10, -4 }, { 10663, 10, -4 }, { -9094, 10, -4 }, { 5238, 10, -4 }, { 3452, 10, -4 }, { 65905, 10, -4 }, { 49876, 10, -4 }, { 55624, 10, -4 }, { 82462, 10, -4 }, { 82829, 10, -4 }, { 83011, 10, -4 } }, y { { 21911, 10, -4 }, { -9775, 10, -4 }, { -32551, 10, -4 }, { 14697, 10, -4 }, { -4027, 10, -4 }, { 287, 10, -4 }, { 13812, 10, -4 }, { 10547, 10, -4 }, { -1247, 10, -4 }, { -12448, 10, -4 }, { 23704, 10, -4 }, { 12189, 10, -4 }, { -12087, 10, -4 }, { -8945, 10, -4 }, { -20442, 10, -4 }, { 3394, 10, -4 }, { -7261, 10, -4 }, { -19601, 10, -4 }, { 4235, 10, -4 }, { -6384, 10, -4 }, { 49, 10, -2 }, { -43802, 10, -4 }, { 269, 10, -2 }, { 4448, 10, -4 }, { 23735, 10, -4 }, { 13811, 10, -4 }, { 12396, 10, -4 }, { 7379, 10, -4 }, { -4967, 10, -4 }, { -8438, 10, -4 }, { -20404, 10, -4 }, { -15174, 10, -4 }, { 31183, 10, -4 }, { 27716, 10, -4 }, { 15802, 10, -4 }, { 1119, 10, -3 }, { -4492, 10, -4 }, { -21825, 10, -4 }, { -28225, 10, -4 }, { 13637, 10, -4 }, { -15768, 10, -4 }, { 14481, 10, -4 }, { -52573, 10, -4 }, { -45658, 10, -4 }, { -42901, 10, -4 }, { 34834, 10, -4 }, { 29466, 10, -4 }, { 26767, 10, -4 }, { 26816, 10, -4 }, { 19653, 10, -4 }, { 32409, 10, -4 }, { 23815, 10, -4 }, { 6588, 10, -4 }, { 11251, 10, -4 } }, z { { -2819, 10, -4 }, { -2502, 10, -4 }, { -4576, 10, -4 }, { 2374, 10, -4 }, { 10464, 10, -4 }, { -21, 10, -4 }, { -4297, 10, -4 }, { 10404, 10, -4 }, { -7335, 10, -4 }, { 5774, 10, -4 }, { 4141, 10, -4 }, { -13185, 10, -4 }, { 9345, 10, -4 }, { -1126, 10, -4 }, { -2175, 10, -4 }, { 1327, 10, -4 }, { 1685, 10, -4 }, { -77, 10, -3 }, { 2734, 10, -4 }, { 3162, 10, -4 }, { 1745, 10, -4 }, { -5504, 10, -4 }, { 4891, 10, -4 }, { 3183, 10, -4 }, { -13256, 10, -4 }, { -3662, 10, -4 }, { 1555, 10, -3 }, { 17894, 10, -4 }, { -611, 10, -4 }, { -15524, 10, -4 }, { -1678, 10, -4 }, { 14518, 10, -4 }, { 11962, 10, -4 }, { -2743, 10, -4 }, { -2066, 10, -3 }, { -18129, 10, -4 }, { 16899, 10, -4 }, { 1353, 10, -3 }, { -1513, 10, -4 }, { 4937, 10, -4 }, { 5264, 10, -4 }, { -558, 10, -4 }, { -7429, 10, -4 }, { 3943, 10, -4 }, { -13985, 10, -4 }, { 5336, 10, -4 }, { -3307, 10, -4 }, { 14631, 10, -4 }, { -20795, 10, -4 }, { -1842, 10, -3 }, { -7296, 10, -4 }, { -82, 10, -3 }, { 3624, 10, -4 }, { -13539, 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 "041F431D00000009" }, { 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 { 938901, 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 { 40607, 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 { "10 15 18113343007337199841", "10906281 52 18338245877294246441", "12166972 35 11671779386316632738", "12236239 1 18040996271884948498", "12422481 6 17312822697061719349", "13533116 47 16733254665606934984", "13782708 43 12247680452567037396", "14466204 15 18411699872590331569", "14765038 42 17915474809336484153", "14790565 3 18411705412903224136", "1601671 61 18409448072613018257", "17980427 23 17749394792745060847", "18608769 82 18335707165961691651", "21150785 3 17418091035811543861", "3411729 13 18335137540474434650", "34934 24 18411695448937839035", "350125 39 18409448094373314936", "397830 11 15358557378652044628", "4058900 60 18408890607143423979", "4169191 19 18260547818481090861", "5486654 2 18342739624219283792", "6328613 192 18334295387486874545", "636775 8 9006788618336948088", "7226269 152 18113899338730427585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49576, 10, -2 }, { 1861, 10, -2 }, { 352, 10, -2 }, { 96, 10, -2 }, { 1006, 10, -2 }, { 273, 10, -2 }, { 9, 10, -2 }, { -1566, 10, -2 }, { 283, 10, -2 }, { -66, 10, -2 }, { 71, 10, -2 }, { -3, 10, -1 }, { -21, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1014502, 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 { 2885, 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 { 9, 121, 131, 96, 17, 82, 30, 68, 37, 67, 43, 140, 40, 115, 114, 104, 87, 139, 79, 102, 71, 138, 60, 101, 24, 75, 129, 41, 135, 80, 113, 124, 54, 73, 27, 133, 74, 118, 42, 32, 65, 117, 137, 58, 86, 16, 14, 84, 108, 122, 78, 119, 83, 120, 36, 94, 123, 34, 6, 127, 103, 1, 77, 136, 93, 56, 91, 116, 126, 95, 69, 98, 90, 61, 134, 51, 48, 8, 70, 28, 47, 2, 4, 99, 52, 110, 55, 23, 5, 107, 66, 38, 57, 21, 10, 11, 97, 22, 3, 44, 59, 85, 18, 106, 76, 125, 81, 31, 92, 105, 109, 89, 50, 15, 7, 111, 35, 20, 72, 128, 46, 63, 13, 29, 39, 100, 49, 25, 112, 53, 45, 26, 130, 33, 19, 88, 64, 12, 62, 132 } } } } }, 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 { "30", "1 -0.56", "10 0.27", "11 0.28", "12 0.28", "13 0.28", "14 0.08", "15 0.08", "16 0.08", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.18", "21 -0.14", "22 0.28", "23 0.28", "24 0.62", "25 0.3", "26 0.3", "3 -0.36", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.81", "7 -0.66", "8 0.27", "9 0.27" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "6 1 6 8 9 11 12 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 26, 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 1 } } }