PC-Compounds ::= { { id { id cid 56951735 }, 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, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 29, 8, 9, 12, 10, 11, 13, 14, 16, 19, 14, 17, 29, 53, 54, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 18, 18, 21, 20, 22, 23, 24, 45, 25, 46, 26, 47, 27, 48, 25, 29, 49, 28, 50, 28, 51, 52 }, order { double, double, 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, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 { { 16343, 10, -4 }, { 63039, 10, -4 }, { -22394, 10, -4 }, { -44127, 10, -4 }, { 1822, 10, -4 }, { 10069, 10, -4 }, { 70666, 10, -4 }, { -2045, 10, -3 }, { -36268, 10, -4 }, { -30255, 10, -4 }, { -46076, 10, -4 }, { -13057, 10, -4 }, { -53472, 10, -4 }, { 435, 10, -4 }, { -67874, 10, -4 }, { 13983, 10, -4 }, { 22557, 10, -4 }, { 24918, 10, -4 }, { -8766, 10, -4 }, { 3747, 10, -3 }, { 32947, 10, -4 }, { -13753, 10, -4 }, { -14058, 10, -4 }, { 47733, 10, -4 }, { 45481, 10, -4 }, { -24033, 10, -4 }, { -24336, 10, -4 }, { -29323, 10, -4 }, { 6078, 10, -3 }, { -10298, 10, -4 }, { -21755, 10, -4 }, { -38516, 10, -4 }, { -37811, 10, -4 }, { -27979, 10, -4 }, { -28748, 10, -4 }, { -44857, 10, -4 }, { -56101, 10, -4 }, { -12375, 10, -4 }, { -16046, 10, -4 }, { -51926, 10, -4 }, { -51831, 10, -4 }, { -70991, 10, -4 }, { -69566, 10, -4 }, { -74542, 10, -4 }, { 39202, 10, -4 }, { 31304, 10, -4 }, { -9825, 10, -4 }, { -10065, 10, -4 }, { 52962, 10, -4 }, { -27937, 10, -4 }, { -28402, 10, -4 }, { -37321, 10, -4 }, { 69679, 10, -4 }, { 7984, 10, -3 } }, y { { 20462, 10, -4 }, { 4473, 10, -4 }, { -7349, 10, -4 }, { -21066, 10, -4 }, { 873, 10, -3 }, { -10348, 10, -4 }, { -13571, 10, -4 }, { -20509, 10, -4 }, { -5824, 10, -4 }, { -22575, 10, -4 }, { -7903, 10, -4 }, { -5402, 10, -4 }, { -23028, 10, -4 }, { -2168, 10, -4 }, { -22195, 10, -4 }, { 11112, 10, -4 }, { -853, 10, -3 }, { 1657, 10, -4 }, { 18222, 10, -4 }, { 3061, 10, -4 }, { -17365, 10, -4 }, { 20402, 10, -4 }, { 25252, 10, -4 }, { -581, 10, -3 }, { -16013, 10, -4 }, { 29613, 10, -4 }, { 34462, 10, -4 }, { 36642, 10, -4 }, { -4435, 10, -4 }, { -21412, 10, -4 }, { -28561, 10, -4 }, { -12924, 10, -4 }, { 4262, 10, -4 }, { -15463, 10, -4 }, { -32665, 10, -4 }, { 15, 10, -3 }, { -6966, 10, -4 }, { -14305, 10, -4 }, { 2795, 10, -4 }, { -33014, 10, -4 }, { -15765, 10, -4 }, { -11924, 10, -4 }, { -28348, 10, -4 }, { -25923, 10, -4 }, { 11055, 10, -4 }, { -25406, 10, -4 }, { 14919, 10, -4 }, { 23987, 10, -4 }, { -23263, 10, -4 }, { 31288, 10, -4 }, { 39995, 10, -4 }, { 43819, 10, -4 }, { -21123, 10, -4 }, { -12866, 10, -4 } }, z { { 10529, 10, -4 }, { 17306, 10, -4 }, { -7478, 10, -4 }, { 5765, 10, -4 }, { -3839, 10, -4 }, { -15418, 10, -4 }, { 5387, 10, -4 }, { -1271, 10, -4 }, { -12026, 10, -4 }, { 10324, 10, -4 }, { -434, 10, -4 }, { -18554, 10, -4 }, { 16829, 10, -4 }, { -12466, 10, -4 }, { 12064, 10, -4 }, { 2911, 10, -4 }, { -9397, 10, -4 }, { -167, 10, -4 }, { -1758, 10, -4 }, { 5872, 10, -4 }, { -12542, 10, -4 }, { 11086, 10, -4 }, { -1258, 10, -3 }, { 2654, 10, -4 }, { -6556, 10, -4 }, { 13107, 10, -4 }, { -1056, 10, -3 }, { 2283, 10, -4 }, { 8929, 10, -4 }, { 2766, 10, -4 }, { -8631, 10, -4 }, { -20103, 10, -4 }, { -16043, 10, -4 }, { 18383, 10, -4 }, { 1435, 10, -3 }, { 6938, 10, -4 }, { -4735, 10, -4 }, { -24938, 10, -4 }, { -25134, 10, -4 }, { 21098, 10, -4 }, { 24889, 10, -4 }, { 9935, 10, -4 }, { 3161, 10, -4 }, { 1992, 10, -3 }, { 13032, 10, -4 }, { -19679, 10, -4 }, { 1961, 10, -3 }, { -22607, 10, -4 }, { -9527, 10, -4 }, { 23102, 10, -4 }, { -18974, 10, -4 }, { 3856, 10, -4 }, { -1272, 10, -4 }, { 968, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036503B700000001" }, { 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 { 1010063, 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 { 45702, 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 { "10290309 65 17988082184699582494", "10674148 151 14779538020336706479", "10688039 33 18336835272795869773", "11135609 12 18409448102477719240", "11646440 116 18335713783842124387", "12422481 6 17986982698967392139", "12633257 1 16773803648900144131", "12788726 201 18263379095092110256", "13004483 165 18337115678135689793", "13140716 1 17983845968155267742", "13540713 4 17986683566958452894", "15420108 30 17128176362253905453", "20642791 268 16486981742611243209", "21033648 29 17345168074920377122", "21236236 1 18270674277786544124", "21756936 100 13614517463570256310", "22182313 1 17775010029575401668", "23845131 108 17763194536153825737", "2747138 104 18339645637512423050", "3380486 145 18059567036326498349", "3418910 222 18260551160868396508", "350125 39 18201431506673111144", "4073 2 18268989800767483330", "4409770 3 18337942421070670853", "469060 322 17822581516462954933", "484985 159 18113613457190981243", "5104073 3 18198612260576068418", "56638632 10 16341705522181407264", "57527295 17 18050530060200924047", "6009941 240 18040708157189472263", "6086070 43 18189600809646796535", "9981440 41 17629463225409279246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56016, 10, -2 }, { 1363, 10, -2 }, { 378, 10, -2 }, { 16, 10, -1 }, { 1151, 10, -2 }, { 307, 10, -2 }, { -8, 10, -2 }, { -1086, 10, -2 }, { 702, 10, -2 }, { -613, 10, -2 }, { 61, 10, -2 }, { -34, 10, -2 }, { -1, 10, -1 }, { 197, 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 { 1214319, 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 { 3055, 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, 26, 27, 38, 20, 36, 23, 24, 25, 32, 29, 8, 34, 9, 21, 37, 19, 17, 12, 10, 2, 35, 31, 7, 14, 6, 11, 5, 16, 15, 13, 18, 33, 28, 22, 30, 4, 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 { "38", "1 -0.57", "10 0.27", "11 0.27", "12 0.33", "13 0.27", "14 0.45", "16 0.54", "17 0.18", "18 0.09", "19 0.12", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.54", "3 -0.81", "4 -0.81", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.24", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.37", "6 -0.63", "7 -0.8", "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 { 62, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 7 donor", "6 17 18 20 21 24 25 rings", "6 19 22 23 26 27 28 rings", "6 3 4 8 9 10 11 rings", "6 5 6 14 16 17 18 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } } }