PC-Compounds ::= { { id { id cid 60189826 }, 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, 64, 65, 66, 67, 68 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 59, 24, 29, 33, 9, 31, 11, 12, 16, 14, 20, 24, 19, 22, 26, 24, 30, 58, 32, 11, 12, 14, 15, 36, 37, 38, 39, 16, 17, 18, 40, 41, 42, 19, 21, 43, 44, 18, 45, 46, 47, 48, 20, 23, 49, 22, 25, 27, 50, 51, 28, 52, 53, 54, 55, 29, 56, 29, 57, 31, 32, 34, 35, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 6, top 19, bottom 23, below 49, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 25342, 10, -4 }, { 29981, 10, -4 }, { -59805, 10, -4 }, { 68402, 10, -4 }, { -18995, 10, -4 }, { 13731, 10, -4 }, { -12933, 10, -4 }, { 34475, 10, -4 }, { 66399, 10, -4 }, { -797, 10, -3 }, { -642, 10, -3 }, { -1775, 10, -3 }, { -28885, 10, -4 }, { 4586, 10, -4 }, { -13958, 10, -4 }, { -16759, 10, -4 }, { -31417, 10, -4 }, { -40094, 10, -4 }, { -5591, 10, -4 }, { 8946, 10, -4 }, { -26875, 10, -4 }, { -25928, 10, -4 }, { 11668, 10, -4 }, { 26455, 10, -4 }, { -39347, 10, -4 }, { -7868, 10, -4 }, { -36789, 10, -4 }, { -50283, 10, -4 }, { -49006, 10, -4 }, { 4758, 10, -3 }, { 57126, 10, -4 }, { 53895, 10, -4 }, { -57854, 10, -4 }, { 57569, 10, -4 }, { 48373, 10, -4 }, { -6789, 10, -4 }, { 2639, 10, -4 }, { -13304, 10, -4 }, { -27106, 10, -4 }, { -31395, 10, -4 }, { 9468, 10, -4 }, { 2072, 10, -4 }, { -1434, 10, -3 }, { -8189, 10, -4 }, { -35725, 10, -4 }, { -24523, 10, -4 }, { -39028, 10, -4 }, { -5022, 10, -3 }, { 13962, 10, -4 }, { 9491, 10, -4 }, { 5859, 10, -4 }, { -40705, 10, -4 }, { -10829, 10, -4 }, { 2983, 10, -4 }, { -12148, 10, -4 }, { -35268, 10, -4 }, { -59855, 10, -4 }, { 30197, 10, -4 }, { 2691, 10, -3 }, { -55193, 10, -4 }, { -50654, 10, -4 }, { -67446, 10, -4 }, { 5336, 10, -3 }, { 67926, 10, -4 }, { 52291, 10, -4 }, { 39191, 10, -4 }, { 55413, 10, -4 }, { 45983, 10, -4 } }, y { { 23669, 10, -4 }, { -17203, 10, -4 }, { 30428, 10, -4 }, { -3541, 10, -4 }, { -27221, 10, -4 }, { -1075, 10, -4 }, { 24301, 10, -4 }, { 4759, 10, -4 }, { 7093, 10, -4 }, { -11937, 10, -4 }, { -20281, 10, -4 }, { -23076, 10, -4 }, { -49213, 10, -4 }, { -11113, 10, -4 }, { 2265, 10, -4 }, { -41564, 10, -4 }, { -62773, 10, -4 }, { -51159, 10, -4 }, { 13093, 10, -4 }, { 13083, 10, -4 }, { 6827, 10, -4 }, { 20797, 10, -4 }, { 20076, 10, -4 }, { -5415, 10, -4 }, { 878, 10, -4 }, { 37869, 10, -4 }, { 28976, 10, -4 }, { 8954, 10, -4 }, { 22794, 10, -4 }, { 3566, 10, -4 }, { -5544, 10, -4 }, { 11174, 10, -4 }, { 44547, 10, -4 }, { -16503, 10, -4 }, { 2247, 10, -3 }, { -14619, 10, -4 }, { -26488, 10, -4 }, { -30393, 10, -4 }, { -19743, 10, -4 }, { -47879, 10, -4 }, { -20878, 10, -4 }, { -7903, 10, -4 }, { -4406, 10, -3 }, { -45011, 10, -4 }, { -70351, 10, -4 }, { -66611, 10, -4 }, { -47207, 10, -4 }, { -5092, 10, -3 }, { 18451, 10, -4 }, { 1359, 10, -3 }, { 2924, 10, -3 }, { -9881, 10, -4 }, { 42809, 10, -4 }, { 37946, 10, -4 }, { 43076, 10, -4 }, { 39688, 10, -4 }, { 4268, 10, -4 }, { 13453, 10, -4 }, { 28008, 10, -4 }, { 4857, 10, -3 }, { 47382, 10, -4 }, { 4904, 10, -3 }, { -25684, 10, -4 }, { -18701, 10, -4 }, { -13906, 10, -4 }, { 19486, 10, -4 }, { 26122, 10, -4 }, { 30818, 10, -4 } }, z { { 23041, 10, -4 }, { 6017, 10, -4 }, { -9256, 10, -4 }, { -8904, 10, -4 }, { -2958, 10, -4 }, { 9692, 10, -4 }, { 3135, 10, -4 }, { -32, 10, -4 }, { -17622, 10, -4 }, { 6753, 10, -4 }, { -6232, 10, -4 }, { 11132, 10, -4 }, { 401, 10, -4 }, { 1557, 10, -3 }, { 4481, 10, -4 }, { -3814, 10, -4 }, { -5508, 10, -4 }, { -9383, 10, -4 }, { 5832, 10, -4 }, { 9294, 10, -4 }, { 854, 10, -4 }, { 116, 10, -4 }, { 22601, 10, -4 }, { 5163, 10, -4 }, { -1986, 10, -4 }, { 2832, 10, -4 }, { -3238, 10, -4 }, { -5349, 10, -4 }, { -5955, 10, -4 }, { -529, 10, -3 }, { -1615, 10, -4 }, { -15281, 10, -4 }, { -9706, 10, -4 }, { 8165, 10, -4 }, { -2295, 10, -3 }, { -15608, 10, -4 }, { -6536, 10, -4 }, { 18026, 10, -4 }, { 15744, 10, -4 }, { 10856, 10, -4 }, { 16394, 10, -4 }, { 25746, 10, -4 }, { -14237, 10, -4 }, { 2146, 10, -4 }, { 924, 10, -4 }, { -12926, 10, -4 }, { -19411, 10, -4 }, { -5544, 10, -4 }, { 1247, 10, -4 }, { 31154, 10, -4 }, { 23886, 10, -4 }, { -1623, 10, -4 }, { 12118, 10, -4 }, { 1731, 10, -4 }, { -5777, 10, -4 }, { -3538, 10, -4 }, { -7506, 10, -4 }, { -2891, 10, -4 }, { 316, 10, -2 }, { 128, 10, -4 }, { -17459, 10, -4 }, { -12485, 10, -4 }, { 3967, 10, -4 }, { 10988, 10, -4 }, { 17388, 10, -4 }, { -28114, 10, -4 }, { -30502, 10, -4 }, { -1628, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966C8200000001" }, { 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 { 1047102, 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 { 66156, 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 18268445558906477295", "10622 236 18261944220578479378", "10906281 52 18120940504168935697", "10940486 97 18334295405083449693", "11062273 19 17762331419505071743", "11991303 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"20715895 44 18263365794127124956", "21703447 108 17909259523148208792", "21781051 124 18333734611261276241", "23559900 14 18342734152832460376", "24180151 248 17764030563715856069", "24771750 20 18048878490566871023", "249057 3 18189337871384600698", "255183 451 17549827033088295559", "3103668 31 18264760130054977031", "4058900 60 18194124010765953641", "44062 13 18341898532395081950", "4461854 278 18338812174030031147", "5265222 85 18410575076458857501", "6700243 42 17697359348678013334", "6898599 12 18335989743711061548", "70251023 43 17834115621045731587", "9658208 31 18341317955605617585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6719, 10, -1 }, { 14, 10, 0 }, { 712, 10, -2 }, { 156, 10, -2 }, { 1742, 10, -2 }, { 978, 10, -2 }, { -16, 10, -2 }, { -566, 10, -2 }, { 795, 10, -2 }, { -1554, 10, -2 }, { 192, 10, -2 }, { 199, 10, -2 }, { -86, 10, -2 }, { -47, 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 { 1462407, 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 { 3714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 53, 20, 52, 11, 31, 9, 27, 34, 29, 47, 55, 4, 56, 18, 24, 57, 54, 8, 15, 32, 48, 43, 21, 5, 46, 16, 45, 51, 50, 30, 37, 12, 40, 13, 22, 25, 17, 44, 33, 6, 36, 14, 35, 39, 19, 23, 42, 38, 26, 3, 49, 41, 28, 10, 2, 7 } } } } }, 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 { "44", "1 -0.68", "10 0.16", "11 0.21", "12 0.21", "13 -0.19", "14 0.3", "15 -0.16", "16 0.37", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.69", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.06", "31 -0.04", "32 0.11", "33 0.28", "34 0.18", "35 0.18", "4 -0.02", "40 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.69", "52 0.15", "56 0.15", "57 0.15", "58 0.37", "59 0.4", "6 -0.66", "7 0.05", "8 -0.49", "9 -0.41" } }, { 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 { 88, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 7 cation", "1 8 donor", "1 9 acceptor", "4 5 10 11 12 rings", "5 4 9 30 31 32 rings", "5 7 15 19 21 22 rings", "6 21 22 25 27 28 29 rings", "6 6 10 14 15 19 20 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }