PC-Compounds ::= { { id { id cid 11362835 }, 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, 60, 61, 62, 63 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 14, 21, 24, 8, 9, 12, 10, 11, 13, 14, 16, 20, 17, 30, 31, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 18, 19, 17, 21, 24, 25, 46, 26, 47, 48, 49, 50, 22, 23, 28, 24, 29, 27, 51, 27, 52, 53, 32, 54, 33, 55, 56, 57, 58, 59, 60, 61, 33, 62, 63 }, order { double, double, 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, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -26, 10, -4 }, { -12198, 10, -4 }, { -54191, 10, -4 }, { 11532, 10, -4 }, { 37638, 10, -4 }, { 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{ -30633, 10, -4 }, { -47975, 10, -4 }, { -60453, 10, -4 }, { -50802, 10, -4 }, { -31049, 10, -4 }, { -50497, 10, -4 } }, y { { -29234, 10, -4 }, { 11665, 10, -4 }, { -364, 10, -4 }, { -16896, 10, -4 }, { -5746, 10, -4 }, { -14688, 10, -4 }, { -21151, 10, -4 }, { -13054, 10, -4 }, { -8576, 10, -4 }, { -14048, 10, -4 }, { -9583, 10, -4 }, { -15925, 10, -4 }, { -6737, 10, -4 }, { -20668, 10, -4 }, { 2208, 10, -4 }, { -5169, 10, -4 }, { -8424, 10, -4 }, { -2626, 10, -4 }, { 15235, 10, -4 }, { -1875, 10, -3 }, { 892, 10, -3 }, { 19578, 10, -4 }, { 164, 10, -2 }, { 2343, 10, -4 }, { 5684, 10, -4 }, { 23545, 10, -4 }, { 1877, 10, -3 }, { 32979, 10, -4 }, { 26638, 10, -4 }, { -27669, 10, -4 }, { -27784, 10, -4 }, { 43146, 10, -4 }, { 3998, 10, -3 }, { -1975, 10, -3 }, { -2839, 10, -4 }, { 1931, 10, -4 }, { -11588, 10, -4 }, { -10657, 10, -4 }, { -24551, 10, -4 }, { -19765, 10, -4 }, { -2745, 10, -4 }, { -5693, 10, -4 }, { -22607, 10, -4 }, { -3919, 10, -4 }, { -17093, 10, -4 }, { -12837, 10, -4 }, { 19072, 10, -4 }, { -28914, 10, -4 }, { -18839, 10, -4 }, { -11969, 10, -4 }, { 1956, 10, -4 }, { 33735, 10, -4 }, { 25237, 10, -4 }, { 357, 10, -2 }, { 24436, 10, -4 }, { -29088, 10, -4 }, { -37469, 10, -4 }, { -21782, 10, -4 }, { -38387, 10, -4 }, { -27012, 10, -4 }, { -23347, 10, -4 }, { 53537, 10, -4 }, { 47902, 10, -4 } }, z { { 14168, 10, -4 }, { 17403, 10, -4 }, { -13348, 10, -4 }, { -7301, 10, -4 }, { -12777, 10, -4 }, { 13998, 10, -4 }, { -2486, 10, -4 }, { -20909, 10, -4 }, { 2589, 10, -4 }, { -22675, 10, -4 }, { 831, 10, -4 }, { -5624, 10, -4 }, { -1445, 10, -3 }, { 8348, 10, -4 }, { -4916, 10, -4 }, { 7881, 10, -4 }, { 177, 10, -4 }, { 7577, 10, -4 }, { -8677, 10, -4 }, { 27453, 10, -4 }, { 1035, 10, -3 }, { 4023, 10, -4 }, { -4006, 10, -4 }, { -6284, 10, -4 }, { 16434, 10, -4 }, { 179, 10, -4 }, { 12734, 10, -4 }, { 6112, 10, -4 }, { -9974, 10, -4 }, { -15132, 10, -4 }, { 6017, 10, -4 }, { 16, 10, -3 }, { -7874, 10, -4 }, { -28174, 10, -4 }, { -23222, 10, -4 }, { 1648, 10, -4 }, { 12886, 10, -4 }, { -32797, 10, -4 }, { -21875, 10, -4 }, { 3249, 10, -4 }, { 8302, 10, -4 }, { -7592, 10, -4 }, { -12695, 10, -4 }, { -24702, 10, -4 }, { -13215, 10, -4 }, { 10558, 10, -4 }, { -18422, 10, -4 }, { 26902, 10, -4 }, { 34047, 10, -4 }, { 31546, 10, -4 }, { 26198, 10, -4 }, { -2699, 10, -4 }, { 19627, 10, -4 }, { 12333, 10, -4 }, { -16282, 10, -4 }, { -21008, 10, -4 }, { -13328, 10, -4 }, { -21176, 10, -4 }, { 7165, 10, -4 }, { 1612, 10, -4 }, { 16027, 10, -4 }, { 1787, 10, -4 }, { -12508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00AD621300000002" }, { 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 { 1285316, 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 { 50771, 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 { "10291535 26 18334863826956671755", "10675989 125 17259343267715797937", "10928967 22 11599719507202856332", "11297750 10 17030511203258349507", "12539747 91 18191311687824720627", "12633257 1 14779853536622655914", "12655364 131 16371270161201468026", "12788726 201 18260832580010168491", "13560911 43 18116723008706738317", "1361 87 12893912935963132045", "13726171 33 18199751333163568465", "13911987 19 16558747914401875542", "13947920 24 17775282763914148599", "14251764 30 9583225155002566640", "14400156 162 10737548476873618319", "14420673 8 8286204963193915932", "14739800 52 18336255765822637730", "14932701 244 18410016554869263413", "14950920 106 13696456359700763077", "15064986 96 12901823862032146617", "15463212 79 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64159, 10, -2 }, { 1806, 10, -2 }, { 44, 10, -1 }, { 192, 10, -2 }, { 3356, 10, -2 }, { 362, 10, -2 }, { 2, 10, -1 }, { 1019, 10, -2 }, { -15, 10, -2 }, { -724, 10, -2 }, { -4, 10, -2 }, { 67, 10, -2 }, { -102, 10, -2 }, { 202, 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 { 1382035, 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 { 3533, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 56, 70, 15, 8, 65, 93, 46, 34, 32, 31, 67, 53, 35, 66, 17, 29, 18, 6, 41, 69, 83, 75, 45, 98, 86, 76, 94, 40, 39, 80, 5, 49, 50, 42, 91, 11, 20, 7, 26, 63, 84, 51, 90, 14, 85, 28, 62, 37, 59, 92, 64, 72, 1, 24, 47, 27, 36, 82, 30, 25, 74, 22, 95, 55, 58, 81, 13, 68, 61, 87, 12, 89, 52, 44, 16, 60, 21, 43, 3, 54, 96, 97, 9, 79, 10, 78, 23, 71, 19, 57, 48, 77, 88, 38, 73, 4, 33 } } } } }, 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 { "42", "1 -0.57", "10 0.27", "11 0.27", "12 0.33", "13 0.41", "14 0.57", "15 -0.14", "16 0.12", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 0.47", "22 0.09", "23 0.09", "24 0.47", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.37", "31 0.37", "32 -0.15", "33 -0.15", "4 -0.81", "46 0.15", "47 0.15", "5 -0.81", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.47", "62 0.15", "63 0.15", "7 -0.84", "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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 cation", "6 15 18 19 25 26 27 rings", "6 16 17 21 22 23 24 rings", "6 22 23 28 29 32 33 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 1 } } }