PC-Compounds ::= { { id { id cid 71401276 }, 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 { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 26, 72, 27, 73, 4, 5, 8, 11, 6, 9, 30, 7, 10, 31, 7, 32, 33, 34, 35, 12, 36, 37, 14, 15, 38, 13, 16, 39, 40, 41, 13, 42, 43, 44, 45, 17, 46, 47, 48, 49, 50, 19, 51, 18, 52, 53, 20, 54, 55, 21, 56, 24, 25, 57, 22, 23, 26, 58, 59, 27, 29, 60, 61, 62, 63, 64, 65, 28, 66, 28, 67, 68, 69, 70, 71 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 6, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 15, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 22, bottom 28, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 2, top 23, bottom 28, below 67, parity clockwise, type tetrahedral }, planar { left 10, ltop 5, lbottom 13, right 16, rtop 19, rbottom 51, parity any, type planar }, planar { left 19, ltop 16, lbottom 56, right 21, rtop 22, rbottom 23, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 50479, 10, -4 }, { 66189, 10, -4 }, { -1386, 10, -3 }, { -27666, 10, -4 }, { -486, 10, -3 }, { -24202, 10, -4 }, { -9025, 10, -4 }, { -12737, 10, -4 }, { -3601, 10, -3 }, { 9526, 10, -4 }, { -9989, 10, -4 }, { 1847, 10, -4 }, { 11382, 10, -4 }, { -46551, 10, -4 }, { -42887, 10, -4 }, { 19856, 10, -4 }, { -56219, 10, -4 }, { -66271, 10, -4 }, { 33496, 10, -4 }, { -76727, 10, -4 }, { 43845, 10, -4 }, { 42019, 10, -4 }, { 5765, 10, -3 }, { -69644, 10, -4 }, { -86665, 10, -4 }, { 51744, 10, -4 }, { 67829, 10, -4 }, { 66193, 10, -4 }, { 61258, 10, -4 }, { -33591, 10, -4 }, { -7881, 10, -4 }, { -29066, 10, -4 }, { -26712, 10, -4 }, { -4171, 10, -4 }, { -6575, 10, -4 }, { -18697, 10, -4 }, { -16199, 10, -4 }, { -29673, 10, -4 }, { -11388, 10, -4 }, { -16278, 10, -4 }, { 432, 10, -4 }, { 2255, 10, -4 }, { 5341, 10, -4 }, { 21387, 10, -4 }, { 9229, 10, -4 }, { -42198, 10, -4 }, { -52551, 10, -4 }, { -5108, 10, -3 }, { -36394, 10, -4 }, { -47218, 10, -4 }, { 17514, 10, -4 }, { -61831, 10, -4 }, { -50602, 10, -4 }, { -60715, 10, -4 }, { -71608, 10, -4 }, { 35853, 10, -4 }, { -82389, 10, -4 }, { 43731, 10, -4 }, { 32071, 10, -4 }, { -62895, 10, -4 }, { -76944, 10, -4 }, { -63856, 10, -4 }, { -81578, 10, -4 }, { -94149, 10, -4 }, { -91951, 10, -4 }, { 49087, 10, -4 }, { 78038, 10, -4 }, { 72808, 10, -4 }, { 69241, 10, -4 }, { 7162, 10, -3 }, { 54038, 10, -4 }, { 5672, 10, -3 }, { 72832, 10, -4 } }, y { { -38035, 10, -4 }, { -2396, 10, -4 }, { 13956, 10, -4 }, { 7168, 10, -4 }, { 5887, 10, -4 }, { -7735, 10, -4 }, { -8568, 10, -4 }, { 28923, 10, -4 }, { 12799, 10, -4 }, { 10269, 10, -4 }, { 12048, 10, -4 }, { 33839, 10, -4 }, { 25052, 10, -4 }, { 2787, 10, -4 }, { 25723, 10, -4 }, { 2221, 10, -4 }, { -1977, 10, -4 }, { -1248, 10, -3 }, { 683, 10, -3 }, { -17193, 10, -4 }, { -1225, 10, -4 }, { -16022, 10, -4 }, { 3518, 10, -4 }, { -23462, 10, -4 }, { -27189, 10, -4 }, { -24396, 10, -4 }, { -4806, 10, -4 }, { -1977, 10, -3 }, { 14234, 10, -4 }, { 7765, 10, -4 }, { 8073, 10, -4 }, { -12811, 10, -4 }, { -13635, 10, -4 }, { -12788, 10, -4 }, { -15068, 10, -4 }, { 35051, 10, -4 }, { 30761, 10, -4 }, { 15112, 10, -4 }, { 1736, 10, -4 }, { 18371, 10, -4 }, { 14666, 10, -4 }, { 44127, 10, -4 }, { 34279, 10, -4 }, { 29042, 10, -4 }, { 26709, 10, -4 }, { -5589, 10, -4 }, { 7884, 10, -4 }, { 28275, 10, -4 }, { 3446, 10, -3 }, { 24848, 10, -4 }, { -8149, 10, -4 }, { 6552, 10, -4 }, { -625, 10, -3 }, { -21181, 10, -4 }, { -8335, 10, -4 }, { 17221, 10, -4 }, { -8466, 10, -4 }, { -1809, 10, -3 }, { -20034, 10, -4 }, { -31524, 10, -4 }, { -27684, 10, -4 }, { -16042, 10, -4 }, { -36239, 10, -4 }, { -30139, 10, -4 }, { -2278, 10, -3 }, { -23699, 10, -4 }, { -1772, 10, -4 }, { -25643, 10, -4 }, { -22, 10, -1 }, { 17415, 10, -4 }, { 20073, 10, -4 }, { -43202, 10, -4 }, { -7727, 10, -4 } }, z { { 1095, 10, -4 }, { -17452, 10, -4 }, { 5515, 10, -4 }, { 3299, 10, -4 }, { -4149, 10, -4 }, { 711, 10, -4 }, { -1546, 10, -4 }, { 1897, 10, -4 }, { -8221, 10, -4 }, { -3204, 10, -4 }, { 20454, 10, -4 }, { 2315, 10, -4 }, { -5932, 10, -4 }, { -13333, 10, -4 }, { -3741, 10, -4 }, { -343, 10, -4 }, { -2446, 10, -4 }, { -7355, 10, -4 }, { 392, 10, -4 }, { 2929, 10, -4 }, { 3258, 10, -4 }, { 5539, 10, -4 }, { 3986, 10, -4 }, { 14976, 10, -4 }, { -2995, 10, -4 }, { -2796, 10, -4 }, { -347, 10, -3 }, { -613, 10, -4 }, { 1123, 10, -3 }, { 12528, 10, -4 }, { -14515, 10, -4 }, { -7559, 10, -4 }, { 9622, 10, -4 }, { 7325, 10, -4 }, { -10016, 10, -4 }, { 8748, 10, -4 }, { -8324, 10, -4 }, { -16864, 10, -4 }, { 23859, 10, -4 }, { 26832, 10, -4 }, { 22495, 10, -4 }, { -1466, 10, -4 }, { 12698, 10, -4 }, { -4353, 10, -4 }, { -16578, 10, -4 }, { -18842, 10, -4 }, { -21016, 10, -4 }, { -10571, 10, -4 }, { -3791, 10, -4 }, { 6282, 10, -4 }, { 1526, 10, -4 }, { 154, 10, -3 }, { 5888, 10, -4 }, { -11097, 10, -4 }, { -16009, 10, -4 }, { -147, 10, -3 }, { 6416, 10, -4 }, { 16206, 10, -4 }, { 3605, 10, -4 }, { 11907, 10, -4 }, { 21972, 10, -4 }, { 20558, 10, -4 }, { -6487, 10, -4 }, { 4434, 10, -4 }, { -11511, 10, -4 }, { -13415, 10, -4 }, { -866, 10, -4 }, { -7104, 10, -4 }, { 9697, 10, -4 }, { 11756, 10, -4 }, { 16851, 10, -4 }, { -4281, 10, -4 }, { -22143, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04417F3C00000002" }, { 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 { 888429, 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 { 50803, 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 { "10411042 1 18411136966009050221", "117089 54 18189903209382758139", "11823591 26 8142089740927263109", "12107183 9 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release "2019.06.18" }, value fval { 3384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 10, 6, 4, 14, 5, 8, 13, 7, 12, 9, 3, 11, 1 } } } } }, 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 { "19", "1 -0.68", "10 -0.28", "13 0.14", "16 -0.15", "19 -0.15", "2 -0.68", "21 -0.14", "22 0.14", "23 -0.14", "26 0.28", "27 0.42", "29 -0.3", "5 0.14", "51 0.15", "56 0.15", "70 0.15", "71 0.15", "72 0.4", "73 0.4" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "3 20 24 25 hydrophobe", "5 3 4 5 6 7 rings", "5 9 14 17 18 20 hydrophobe", "6 21 22 23 26 27 28 rings", "6 3 5 8 10 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }