PC-Compounds ::= { { id { id cid 57339345 }, 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 }, element { f, f, f, o, o, o, o, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26 }, aid2 { 24, 24, 24, 14, 18, 9, 9, 10, 12, 27, 19, 14, 17, 13, 14, 21, 16, 20, 18, 23, 16, 19, 24, 28, 18, 29, 22, 22, 30, 25, 31, 32, 26, 33, 26, 34, 35 }, order { single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 40391, 10, -4 }, { 37994, 10, -4 }, { 21099, 10, -4 }, { -26766, 10, -4 }, { -2577, 10, -3 }, { 55696, 10, -4 }, { 58122, 10, -4 }, { -3367, 10, -4 }, { 51022, 10, -4 }, { -14239, 10, -4 }, { -38642, 10, -4 }, { 10181, 10, -4 }, { -38481, 10, -4 }, { -26572, 10, -4 }, { 27742, 10, -4 }, { 14235, 10, -4 }, { -14344, 10, -4 }, { -26223, 10, -4 }, { 37197, 10, -4 }, { 19637, 10, -4 }, { -50359, 10, -4 }, { 33144, 10, -4 }, { -49991, 10, -4 }, { 31755, 10, -4 }, { -61823, 10, -4 }, { -61639, 10, -4 }, { -5353, 10, -4 }, { 7003, 10, -4 }, { -5641, 10, -4 }, { 16598, 10, -4 }, { -50769, 10, -4 }, { 40398, 10, -4 }, { -50081, 10, -4 }, { -70904, 10, -4 }, { -70575, 10, -4 } }, y { { 14942, 10, -4 }, { 23585, 10, -4 }, { 22923, 10, -4 }, { -24066, 10, -4 }, { 21997, 10, -4 }, { 252, 10, -3 }, { -6229, 10, -4 }, { -17052, 10, -4 }, { -3274, 10, -4 }, { -8849, 10, -4 }, { -5, 10, -1 }, { -13559, 10, -4 }, { 7038, 10, -4 }, { -13485, 10, -4 }, { 2318, 10, -4 }, { -1158, 10, -4 }, { 2747, 10, -4 }, { 11472, 10, -4 }, { -6607, 10, -4 }, { -22483, 10, -4 }, { -9107, 10, -4 }, { -19007, 10, -4 }, { 1498, 10, -3 }, { 15681, 10, -4 }, { -1173, 10, -4 }, { 10845, 10, -4 }, { -26897, 10, -4 }, { 5724, 10, -4 }, { 6296, 10, -4 }, { -32172, 10, -4 }, { -18434, 10, -4 }, { -26066, 10, -4 }, { 2439, 10, -3 }, { -4374, 10, -4 }, { 17002, 10, -4 } }, z { { 184, 10, -2 }, { -1347, 10, -4 }, { 12324, 10, -4 }, { 10023, 10, -4 }, { -17028, 10, -4 }, { -12862, 10, -4 }, { 7125, 10, -4 }, { -22, 10, -2 }, { -2776, 10, -4 }, { -3171, 10, -4 }, { 3109, 10, -4 }, { -2323, 10, -4 }, { -3939, 10, -4 }, { 3822, 10, -4 }, { 2496, 10, -4 }, { 2612, 10, -4 }, { -9862, 10, -4 }, { -10779, 10, -4 }, { -2558, 10, -4 }, { -7377, 10, -4 }, { 9584, 10, -4 }, { -7495, 10, -4 }, { -4539, 10, -4 }, { 7861, 10, -4 }, { 8974, 10, -4 }, { 1926, 10, -4 }, { -747, 10, -4 }, { 6896, 10, -4 }, { -153, 10, -2 }, { -11256, 10, -4 }, { 15146, 10, -4 }, { -11467, 10, -4 }, { -9973, 10, -4 }, { 14001, 10, -4 }, { 1466, 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 "036AEDD100000001" }, { 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 { 852421, 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 { 50849, 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 18260544546211578128", "10319926 262 18114451293330071130", "11045977 3 18409731768499173665", "11595378 159 16660636328485165165", "12035758 1 18269816702331164536", "12236239 1 15647057049089438583", "12403259 415 18410288107886373541", "12596602 18 15719683124951003853", "12730499 353 18341337725197922086", "12925494 130 18196931077053781049", "13402501 40 18409730651375302841", "13583140 156 17169521121741095501", "14341114 176 18260552203700403902", "1813 80 16515686671677573981", "20645477 56 18408041797573681479", "21033648 29 18261381214251841213", "21792961 116 18339373955398939414", "22122407 14 17417827132010103257", "221357 26 18201439125522692004", "22289505 5 18272374135901104438", "23557571 272 18186525388769207589", "23559900 14 18115595837859016783", "350125 39 18408890628670578948", "3545911 37 18412267229006183323", "5104073 3 18339356478200988290", "59755656 215 18411987927282989590", "9995097 60 18342176673986437131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47981, 10, -2 }, { 1435, 10, -2 }, { 233, 10, -2 }, { 119, 10, -2 }, { 225, 10, -2 }, { 23, 10, -2 }, { -4, 10, -2 }, { 294, 10, -2 }, { -201, 10, -2 }, { -76, 10, -2 }, { -5, 10, -2 }, { -17, 10, -2 }, { 39, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 106707, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2566, 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, 7, 18, 23, 3, 16, 4, 21, 2, 6, 17, 22, 24, 15, 14, 19, 11, 8, 12, 5, 10, 13, 20, 9 } } } } }, 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 -0.34", "10 0.11", "11 0.09", "12 0.1", "13 0.09", "14 0.47", "15 -0.14", "16 -0.15", "17 -0.14", "18 0.47", "19 0.13", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 1.16", "25 -0.15", "26 -0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.6", "9 0.91" } }, { 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 { 4, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 10 11 13 14 17 18 rings", "6 11 13 21 23 25 26 rings", "6 12 15 16 19 20 22 rings" } } }, count { heavy-atom 26, 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 3 } } }