PC-Compounds ::= { { id { id cid 71750854 }, 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 }, isotope { { aid 29, value 13 }, { aid 50, value 2 }, { aid 51, value 2 }, { aid 52, value 2 } } }, 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 9, bottom 12, below 31, parity clockwise, 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 { { -16267, 10, -4 }, { -3623, 10, -4 }, { 34042, 10, -4 }, { 58153, 10, -4 }, { 64393, 10, -4 }, { -23041, 10, -4 }, { -4964, 10, -3 }, { 24495, 10, -4 }, { -44656, 10, -4 }, { -44294, 10, -4 }, { -32626, 10, -4 }, { -29209, 10, -4 }, { -57999, 10, -4 }, { 22398, 10, -4 }, { -63546, 10, -4 }, { 28702, 10, -4 }, { 13863, 10, -4 }, { -63222, 10, -4 }, { -9778, 10, -4 }, { 13889, 10, -4 }, { 357, 10, -4 }, { 16906, 10, -4 }, { -6591, 10, -4 }, { 37591, 10, -4 }, { 6744, 10, -4 }, { 41534, 10, -4 }, { 3109, 10, -3 }, { 55891, 10, -4 }, { -5556, 10, -4 }, { -42668, 10, -4 }, { -49573, 10, -4 }, { -35214, 10, -4 }, { -28612, 10, -4 }, { -26482, 10, -4 }, { -262, 10, -2 }, { -65251, 10, -4 }, { -57058, 10, -4 }, { 22217, 10, -4 }, { -5777, 10, -3 }, { -73849, 10, -4 }, { -43635, 10, -4 }, { 34421, 10, -4 }, { 32369, 10, -4 }, { 7835, 10, -4 }, { 10118, 10, -4 }, { -66868, 10, -4 }, { -69944, 10, -4 }, { 44852, 10, -4 }, { 9021, 10, -4 }, { -539, 10, -3 }, { 2158, 10, -4 }, { -15364, 10, -4 }, { 67693, 10, -4 } }, y { { -26489, 10, -4 }, { 18871, 10, -4 }, { -27939, 10, -4 }, { -20608, 10, -4 }, { -872, 10, -4 }, { 8, 10, -4 }, { -3425, 10, -4 }, { 11562, 10, -4 }, { 4872, 10, -4 }, { 7679, 10, -4 }, { -4445, 10, -4 }, { 9059, 10, -4 }, { -721, 10, -4 }, { 26179, 10, -4 }, { -11477, 10, -4 }, { 35883, 10, -4 }, { 33701, 10, -4 }, { -6931, 10, -4 }, { -3741, 10, -4 }, { 2096, 10, -4 }, { 5847, 10, -4 }, { -11649, 10, -4 }, { -17245, 10, -4 }, { 7176, 10, -4 }, { -21246, 10, -4 }, { -5575, 10, -4 }, { -16094, 10, -4 }, { -8433, 10, -4 }, { 23957, 10, -4 }, { 1425, 10, -3 }, { 16917, 10, -4 }, { -14967, 10, -4 }, { -3288, 10, -4 }, { 6486, 10, -4 }, { 19423, 10, -4 }, { 7507, 10, -4 }, { -4657, 10, -4 }, { 29354, 10, -4 }, { -20731, 10, -4 }, { -13847, 10, -4 }, { -11606, 10, -4 }, { 32055, 10, -4 }, { 45257, 10, -4 }, { 42018, 10, -4 }, { 28864, 10, -4 }, { -15018, 10, -4 }, { 1595, 10, -4 }, { 15206, 10, -4 }, { -31832, 10, -4 }, { 34883, 10, -4 }, { 20465, 10, -4 }, { 20869, 10, -4 }, { -22892, 10, -4 } }, z { { -1811, 10, -4 }, { 2039, 10, -4 }, { -1705, 10, -4 }, { 5416, 10, -4 }, { -431, 10, -3 }, { 366, 10, -4 }, { -14712, 10, -4 }, { 1556, 10, -4 }, { 8342, 10, -4 }, { -6737, 10, -4 }, { 10483, 10, -4 }, { -9358, 10, -4 }, { 13186, 10, -4 }, { 2764, 10, -4 }, { 3896, 10, -4 }, { -6831, 10, -4 }, { -7058, 10, -4 }, { -10665, 10, -4 }, { 125, 10, -4 }, { 719, 10, -4 }, { 972, 10, -4 }, { -415, 10, -4 }, { -989, 10, -4 }, { 1252, 10, -4 }, { -1263, 10, -4 }, { 206, 10, -4 }, { -719, 10, -4 }, { 46, 10, -4 }, { 15206, 10, -4 }, { 13724, 10, -4 }, { -9352, 10, -4 }, { 8941, 10, -4 }, { 20613, 10, -4 }, { -19659, 10, -4 }, { -7503, 10, -4 }, { 13639, 10, -4 }, { 2337, 10, -3 }, { 13144, 10, -4 }, { 5031, 10, -4 }, { 6788, 10, -4 }, { -13678, 10, -4 }, { -15195, 10, -4 }, { -283, 10, -3 }, { -3606, 10, -4 }, { -16013, 10, -4 }, { -17092, 10, -4 }, { -12204, 10, -4 }, { 2108, 10, -4 }, { -2137, 10, -4 }, { 1488, 10, -3 }, { 22147, 10, -4 }, { 18948, 10, -4 }, { 5484, 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 "0446D4C600000001" }, { 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 { 1126517, 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 { 66255, 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 18187640345627011336", "10076449 9 18408891707614471860", "10411042 1 18194121820253991906", "10673678 19 17460055061570398452", "10688039 33 18040999488810522964", "10763959 59 18113893866868317589", "10906281 52 18270699596708483214", "1100329 8 18339365261704325242", "11578080 2 14130783304786130612", "11646440 116 18272933825536427152", "12035758 1 18409439298327135784", "12166972 35 18272650164242423928", "12236239 1 17632859733155339577", "12403259 415 17894905248829868229", "12403260 363 18412545409943490025", "12616971 3 18059859489202745669", "12838862 33 18339065074093266832", "13140716 1 18269275827918807186", "13402501 40 18260829288983109197", "13583140 156 17821446867897738795", "13782708 43 17748825202719698955", "13862211 1 18411978027546889450", "14068700 675 18202561757392283600", "14170010 4 18411415142044325392", "14849402 71 18059011808303029288", "15081414 286 18340774736911178318", "15419008 47 17603301549339653085", "15927050 60 17908990147316092284", "17349148 13 18131354102700157369", "17492 89 17903634086954660434", "17844677 252 18409733954738156925", "1813 80 18200043836618925396", "18681886 176 18343292691110156874", "18785283 64 18261397809625658276", "20028762 73 18130785659315506966", "20612939 158 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label "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 }, { 1396, 10, -2 }, { 323, 10, -2 }, { 102, 10, -2 }, { 762, 10, -2 }, { 192, 10, -2 }, { -6, 10, -2 }, { -525, 10, -2 }, { 52, 10, -2 }, { -397, 10, -2 }, { 27, 10, -2 }, { 128, 10, -2 }, { 3, 10, -1 }, { -46, 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 { 1209644, 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 { 2985, 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 { 1, 4, 7, 3, 5, 2, 6 } } } } }, 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 4, covalent-unit 1, tautomers 1 } } }