PC-Compounds ::= { { id { id cid 70422115 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 18, below 42, parity any, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, 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 }, conformers { { x { { 43204, 10, -4 }, { 8671, 10, -4 }, { 53722, 10, -4 }, { -82083, 10, -4 }, { -7091, 10, -3 }, { 1674, 10, -3 }, { 30153, 10, -4 }, { 3998, 10, -3 }, { 3221, 10, -3 }, { 4614, 10, -4 }, { 18009, 10, -4 }, { -8163, 10, -4 }, { 34304, 10, -4 }, { -20388, 10, -4 }, { 36616, 10, -4 }, { -33474, 10, -4 }, { 408, 10, -2 }, { 31307, 10, -4 }, { -46031, 10, -4 }, { 16775, 10, -4 }, { -58677, 10, -4 }, { 7142, 10, -4 }, { -7254, 10, -4 }, { -70861, 10, -4 }, { -16407, 10, -4 }, { 16324, 10, -4 }, { 29329, 10, -4 }, { 493, 10, -2 }, { 35164, 10, -4 }, { 32783, 10, -4 }, { 3416, 10, -4 }, { 6002, 10, -4 }, { -7172, 10, -4 }, { -9805, 10, -4 }, { 35364, 10, -4 }, { -21357, 10, -4 }, { -18861, 10, -4 }, { 49144, 10, -4 }, { 35577, 10, -4 }, { -35003, 10, -4 }, { -32364, 10, -4 }, { 41627, 10, -4 }, { 31822, 10, -4 }, { 34872, 10, -4 }, { -44448, 10, -4 }, { -47426, 10, -4 }, { 13247, 10, -4 }, { 16261, 10, -4 }, { 1072, 10, -3 }, { 7356, 10, -4 }, { -57486, 10, -4 }, { -60444, 10, -4 }, { 59869, 10, -4 }, { -7577, 10, -4 }, { -1095, 10, -3 }, { -13141, 10, -4 }, { -16536, 10, -4 }, { -26648, 10, -4 }, { -90038, 10, -4 } }, y { { -26384, 10, -4 }, { -41877, 10, -4 }, { 26829, 10, -4 }, { -4174, 10, -4 }, { 4386, 10, -4 }, { -19253, 10, -4 }, { -13791, 10, -4 }, { -25338, 10, -4 }, { -37776, 10, -4 }, { -1279, 10, -3 }, { -33951, 10, -4 }, { -15624, 10, -4 }, { -895, 10, -4 }, { -9406, 10, -4 }, { 10379, 10, -4 }, { -11877, 10, -4 }, { 23327, 10, -4 }, { 34936, 10, -4 }, { -5687, 10, -4 }, { 32149, 10, -4 }, { -8006, 10, -4 }, { 43387, 10, -4 }, { 40962, 10, -4 }, { -1862, 10, -4 }, { 52337, 10, -4 }, { -18486, 10, -4 }, { -12461, 10, -4 }, { -24148, 10, -4 }, { -46753, 10, -4 }, { -39312, 10, -4 }, { -16367, 10, -4 }, { -1926, 10, -4 }, { -11547, 10, -4 }, { -26396, 10, -4 }, { -737, 10, -4 }, { -13425, 10, -4 }, { 1412, 10, -4 }, { -34013, 10, -4 }, { 10334, 10, -4 }, { -22703, 10, -4 }, { -8011, 10, -4 }, { 22317, 10, -4 }, { 37169, 10, -4 }, { 44015, 10, -4 }, { 51, 10, -2 }, { -9791, 10, -4 }, { 22905, 10, -4 }, { 30587, 10, -4 }, { 52829, 10, -4 }, { 44593, 10, -4 }, { -3542, 10, -4 }, { -18761, 10, -4 }, { 19711, 10, -4 }, { 39952, 10, -4 }, { 31555, 10, -4 }, { 61841, 10, -4 }, { 53391, 10, -4 }, { 50413, 10, -4 }, { -238, 10, -4 } }, z { { 12757, 10, -4 }, { -1964, 10, -4 }, { -2737, 10, -4 }, { 6786, 10, -4 }, { -11034, 10, -4 }, { 1694, 10, -4 }, { -3556, 10, -4 }, { -1093, 10, -4 }, { -5377, 10, -4 }, { -4782, 10, -4 }, { -1881, 10, -4 }, { 3141, 10, -4 }, { 2754, 10, -4 }, { -3639, 10, -4 }, { -4132, 10, -4 }, { 3929, 10, -4 }, { 2252, 10, -4 }, { -1012, 10, -4 }, { -2276, 10, -4 }, { 2937, 10, -4 }, { 5988, 10, -4 }, { -1022, 10, -4 }, { 3529, 10, -4 }, { -521, 10, -4 }, { -74, 10, -3 }, { 12635, 10, -4 }, { -14451, 10, -4 }, { -6713, 10, -4 }, { 104, 10, -4 }, { -16191, 10, -4 }, { -15087, 10, -4 }, { -5314, 10, -4 }, { 13276, 10, -4 }, { 4176, 10, -4 }, { 13576, 10, -4 }, { -138, 10, -2 }, { -4647, 10, -4 }, { 13793, 10, -4 }, { -14958, 10, -4 }, { 4879, 10, -4 }, { 14142, 10, -4 }, { 13138, 10, -4 }, { -11755, 10, -4 }, { 4021, 10, -4 }, { -3535, 10, -4 }, { -12357, 10, -4 }, { -1773, 10, -4 }, { 13783, 10, -4 }, { 3272, 10, -4 }, { -11925, 10, -4 }, { 1592, 10, -3 }, { 7085, 10, -4 }, { -255, 10, -4 }, { 14438, 10, -4 }, { -716, 10, -4 }, { 3599, 10, -4 }, { -11636, 10, -4 }, { 2607, 10, -4 }, { 2608, 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 "04328E6300000002" }, { 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 { 208824, 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 { 66031, 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 18122909716551825718", "10675989 125 18268152135251582720", "11273773 38 18047196529275896620", "12925494 130 18122624118305193075", "13878862 14 18263343885303815183", "14117953 113 18412826919554089876", "14415360 78 17762319706401483333", "14790565 3 17691128557606493191", "15475509 84 18264202522127644124", "15483637 11 18122063096486931205", "19427546 62 18410576222978209731", "21344244 78 18044354055853571626", "373842 8 18339638950185273201", "397830 11 18115600369682627579", "44555599 121 18129388116735259185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48514, 10, -2 }, { 1503, 10, -2 }, { 739, 10, -2 }, { 79, 10, -2 }, { 3889, 10, -2 }, { 766, 10, -2 }, { -3, 10, -2 }, { -278, 10, -2 }, { -36, 10, -2 }, { -757, 10, -2 }, { 13, 10, -2 }, { 16, 10, -2 }, { -17, 10, -2 }, { 14, 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 { 944414, 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 { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 24, 71, 140, 126, 20, 64, 67, 152, 159, 34, 73, 117, 53, 151, 136, 52, 144, 90, 75, 46, 100, 40, 109, 114, 104, 108, 31, 147, 101, 137, 29, 111, 124, 10, 61, 86, 3, 132, 153, 110, 35, 95, 148, 123, 17, 129, 79, 14, 49, 41, 15, 66, 102, 135, 63, 158, 145, 26, 127, 9, 142, 155, 89, 72, 93, 143, 6, 130, 18, 133, 106, 23, 45, 156, 146, 120, 96, 62, 65, 91, 81, 57, 19, 113, 141, 122, 84, 131, 43, 88, 149, 39, 87, 54, 30, 56, 36, 13, 139, 68, 42, 98, 154, 50, 82, 48, 118, 157, 116, 7, 107, 28, 94, 105, 44, 150, 32, 21, 134, 8, 74, 85, 77, 125, 1, 27, 38, 25, 58, 33, 83, 51, 97, 103, 47, 128, 55, 37, 22, 16, 78, 115, 99, 138, 76, 92, 59, 112, 4, 70, 11, 60, 69, 12, 121, 119, 80, 5 } } } } }, 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 { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }