PC-Compounds ::= { { id { id cid 73265245 }, 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 }, element { f, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 26, 26, 29, 29, 29 }, aid2 { 23, 21, 29, 27, 28, 53, 28, 11, 12, 19, 10, 18, 41, 14, 20, 24, 10, 11, 13, 30, 12, 31, 32, 33, 34, 35, 15, 36, 37, 16, 17, 38, 18, 39, 40, 17, 42, 43, 44, 45, 46, 47, 21, 23, 21, 22, 25, 27, 25, 26, 48, 49, 27, 28, 50, 51, 52 }, order { single, single, single, double, 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, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 12, bottom 9, below 31, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 12209, 10, -4 }, { 5228, 10, -4 }, { -37895, 10, -4 }, { -60804, 10, -4 }, { -64785, 10, -4 }, { 22174, 10, -4 }, { 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4959, 10, -4 }, { 9128, 10, -4 }, { -12137, 10, -4 }, { 232, 10, -4 }, { 2918, 10, -4 }, { -3699, 10, -4 }, { 11198, 10, -4 }, { -9845, 10, -4 }, { -26308, 10, -4 }, { -4428, 10, -4 }, { -33274, 10, -4 }, { -37206, 10, -4 }, { -22, 10, -4 }, { 7069, 10, -4 }, { -1525, 10, -4 }, { -3606, 10, -4 }, { 11676, 10, -4 }, { 20014, 10, -4 }, { -9376, 10, -4 }, { 22363, 10, -4 }, { 2733, 10, -4 }, { 14364, 10, -4 }, { 3833, 10, -4 }, { -20076, 10, -4 }, { 9593, 10, -4 }, { -6497, 10, -4 }, { -14284, 10, -4 }, { -1758, 10, -4 }, { 10567, 10, -4 }, { 2172, 10, -3 }, { -11504, 10, -4 }, { -19525, 10, -4 }, { -28872, 10, -4 }, { -12061, 10, -4 }, { 4157, 10, -4 }, { 11209, 10, -4 }, { -40607, 10, -4 }, { -28515, 10, -4 }, { -34552, 10, -4 }, { -46722, 10, -4 }, { -8864, 10, -4 }, { 4991, 10, -4 }, { -18162, 10, -4 }, { 32537, 10, -4 }, { -30941, 10, -4 }, { -17187, 10, -4 }, { -15611, 10, -4 }, { 17046, 10, -4 } }, z { { -4155, 10, -4 }, { 2345, 10, -4 }, { -2874, 10, -4 }, { 5213, 10, -4 }, { -3324, 10, -4 }, { -783, 10, -4 }, { 1071, 10, -3 }, { 2184, 10, -4 }, { -8135, 10, -4 }, { 6891, 10, -4 }, { -10324, 10, -4 }, { 878, 10, -3 }, { -11845, 10, -4 }, { 4093, 10, -4 }, { -707, 10, -3 }, { -5538, 10, -4 }, { -4829, 10, -4 }, { 7666, 10, -4 }, { -887, 10, -4 }, { 597, 10, -4 }, { 706, 10, -4 }, { -117, 10, -3 }, { -2618, 10, -4 }, { 1979, 10, -4 }, { -2765, 10, -4 }, { 376, 10, -4 }, { -1352, 10, -4 }, { 424, 10, -4 }, { 15705, 10, -4 }, { -13623, 10, -4 }, { 12458, 10, -4 }, { -8027, 10, -4 }, { -20646, 10, -4 }, { 1908, 10, -3 }, { 6182, 10, -4 }, { -2267, 10, -3 }, { -7086, 10, -4 }, { 14615, 10, -4 }, { -8497, 10, -4 }, { -13308, 10, -4 }, { 20688, 10, -4 }, { -181, 10, -3 }, { -1482, 10, -3 }, { -13235, 10, -4 }, { -259, 10, -4 }, { 1413, 10, -3 }, { 10069, 10, -4 }, { 3429, 10, -4 }, { -4128, 10, -4 }, { 15942, 10, -4 }, { 22641, 10, -4 }, { 19047, 10, -4 }, { 5399, 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 "045DF05D00000002" }, { 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 { 1127313, 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 { 66139, 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 18130775790746101072", "10050765 1 18122064466317228365", "10411042 1 17905889532979451227", "1100329 8 18337107985823168281", "11045977 3 18059853995828895408", "11524674 6 17632292376386599390", "11578080 2 16843588620811855786", "11646440 116 18342468044910754585", "12011746 2 18408602557088156373", "12035758 1 18340219552306120611", "12236239 1 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"Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55111, 10, -2 }, { 1458, 10, -2 }, { 317, 10, -2 }, { 97, 10, -2 }, { 987, 10, -2 }, { 183, 10, -2 }, { -1, 10, -1 }, { -185, 10, -2 }, { 12, 10, -2 }, { -333, 10, -2 }, { 3, 10, -1 }, { 108, 10, -2 }, { 24, 10, -2 }, { 39, 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 { 1209181, 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 { 2992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 4, 1, 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 { "35", "1 -0.19", "10 0.27", "11 0.37", "12 0.37", "14 0.07", "16 -0.2", "17 -0.2", "18 0.27", "19 0.1", "2 -0.36", "20 0.1", "21 0.08", "22 0.09", "23 0.19", "24 -0.05", "25 -0.15", "26 0.03", "27 0.47", "28 0.71", "29 0.28", "3 -0.57", "38 0.1", "4 -0.65", "41 0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "48 0.15", "49 0.15", "5 -0.57", "53 0.5", "6 -0.84", "7 -0.9", "8 -0.37" } }, { 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 { 6, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 7 donor", "1 8 cation", "3 4 5 28 anion", "5 6 9 10 11 12 rings", "6 19 20 21 22 23 25 rings", "6 7 9 10 13 15 18 rings", "6 8 20 22 24 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }