PC-Compounds ::= { { id { id cid 54649887 }, 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 { br, s, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 19, 24, 66, 25, 9, 11, 13, 25, 52, 21, 23, 10, 14, 35, 12, 21, 12, 36, 37, 22, 15, 16, 38, 24, 39, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 20, 47, 48, 26, 27, 28, 49, 50, 29, 23, 51, 25, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 34, 67, 68 }, order { single, double, single, single, single, single, double, single, single, 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, 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, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 19, bottom 6, below -1, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 14, bottom 10, below 35, parity counterclockwise, 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 { { 4223, 10, -4 }, { 47197, 10, -4 }, { 49404, 10, -4 }, { 43637, 10, -4 }, { -28384, 10, -4 }, { 31452, 10, -4 }, { -38442, 10, -4 }, { -14598, 10, -4 }, { 23051, 10, -4 }, { 9053, 10, -4 }, { 22509, 10, -4 }, { 8755, 10, -4 }, { -5197, 10, -3 }, { 27805, 10, -4 }, { -60073, 10, -4 }, { -58844, 10, -4 }, { -63474, 10, -4 }, { -62248, 10, -4 }, { 5306, 10, -3 }, { -70406, 10, -4 }, { -2741, 10, -4 }, { -3081, 10, -4 }, { -14449, 10, -4 }, { 39875, 10, -4 }, { -27374, 10, -4 }, { 52158, 10, -4 }, { 44227, 10, -4 }, { 67584, 10, -4 }, { -3708, 10, -4 }, { 58, 10, -4 }, { -8417, 10, -4 }, { -885, 10, -4 }, { -9362, 10, -4 }, { -5593, 10, -4 }, { 23605, 10, -4 }, { 2298, 10, -3 }, { 24456, 10, -4 }, { -51326, 10, -4 }, { 20128, 10, -4 }, { 29408, 10, -4 }, { -54593, 10, -4 }, { -6942, 10, -3 }, { -68127, 10, -4 }, { -52544, 10, -4 }, { -69989, 10, -4 }, { -54366, 10, -4 }, { -5301, 10, -3 }, { -67871, 10, -4 }, { -80281, 10, -4 }, { -72077, 10, -4 }, { -3269, 10, -4 }, { -36935, 10, -4 }, { 37507, 10, -4 }, { 48651, 10, -4 }, { 54848, 10, -4 }, { 42396, 10, -4 }, { 59265, 10, -4 }, { 48488, 10, -4 }, { 44882, 10, -4 }, { 33884, 10, -4 }, { 71605, 10, -4 }, { 68461, 10, -4 }, { 74053, 10, -4 }, { 3634, 10, -4 }, { -11365, 10, -4 }, { 51221, 10, -4 }, { -1302, 10, -3 }, { -6386, 10, -4 } }, y { { -51733, 10, -4 }, { 9421, 10, -4 }, { 17352, 10, -4 }, { -28641, 10, -4 }, { 34221, 10, -4 }, { 9337, 10, -4 }, { 13692, 10, -4 }, { 1831, 10, -4 }, { -294, 10, -3 }, { 2081, 10, -4 }, { 20936, 10, -4 }, { 15895, 10, -4 }, { 18655, 10, -4 }, { -12102, 10, -4 }, { 10197, 10, -4 }, { 19322, 10, -4 }, { -3632, 10, -4 }, { 5479, 10, -4 }, { 19294, 10, -4 }, { -2704, 10, -4 }, { -4595, 10, -4 }, { 2291, 10, -3 }, { 15363, 10, -4 }, { -2027, 10, -3 }, { 21895, 10, -4 }, { 34162, 10, -4 }, { 16188, 10, -4 }, { 15389, 10, -4 }, { -18951, 10, -4 }, { -2697, 10, -3 }, { -24814, 10, -4 }, { -40854, 10, -4 }, { -38697, 10, -4 }, { -46717, 10, -4 }, { -794, 10, -3 }, { 24345, 10, -4 }, { 29288, 10, -4 }, { 28856, 10, -4 }, { -19378, 10, -4 }, { -6807, 10, -4 }, { 9073, 10, -4 }, { 15444, 10, -4 }, { 25098, 10, -4 }, { 24651, 10, -4 }, { -8892, 10, -4 }, { -9662, 10, -4 }, { 101, 10, -4 }, { 6542, 10, -4 }, { 1903, 10, -4 }, { -12774, 10, -4 }, { 33678, 10, -4 }, { 3657, 10, -4 }, { -26629, 10, -4 }, { -14304, 10, -4 }, { 40322, 10, -4 }, { 37558, 10, -4 }, { 36718, 10, -4 }, { 21494, 10, -4 }, { 567, 10, -3 }, { 19614, 10, -4 }, { 21148, 10, -4 }, { 4758, 10, -4 }, { 17225, 10, -4 }, { -22448, 10, -4 }, { -18726, 10, -4 }, { -33953, 10, -4 }, { -43262, 10, -4 }, { -57518, 10, -4 } }, z { { -23072, 10, -4 }, { -9401, 10, -4 }, { -21939, 10, -4 }, { 14126, 10, -4 }, { -184, 10, -4 }, { -4057, 10, -4 }, { 3705, 10, -4 }, { 1412, 10, -4 }, { -3808, 10, -4 }, { -2036, 10, -4 }, { -6267, 10, -4 }, { -3445, 10, -4 }, { 4923, 10, -4 }, { 7481, 10, -4 }, { 14805, 10, -4 }, { -8756, 10, -4 }, { 9249, 10, -4 }, { -14274, 10, -4 }, { 4586, 10, -4 }, { -4309, 10, -4 }, { 309, 10, -4 }, { -2481, 10, -4 }, { 0, 10, 0 }, { 328, 10, -3 }, { 1198, 10, -4 }, { 1016, 10, -4 }, { 1671, 10, -3 }, { 7487, 10, -4 }, { 1316, 10, -4 }, { -9458, 10, -4 }, { 13065, 10, -4 }, { -8485, 10, -4 }, { 14039, 10, -4 }, { 3265, 10, -4 }, { -13567, 10, -4 }, { -16674, 10, -4 }, { 463, 10, -4 }, { 8906, 10, -4 }, { 1023, 10, -3 }, { 16906, 10, -4 }, { 24239, 10, -4 }, { 1716, 10, -3 }, { -779, 10, -3 }, { -15978, 10, -4 }, { 16322, 10, -4 }, { 8311, 10, -4 }, { -16731, 10, -4 }, { -2362, 10, -3 }, { -3041, 10, -4 }, { -8296, 10, -4 }, { -3644, 10, -4 }, { 4197, 10, -4 }, { -5313, 10, -4 }, { 951, 10, -4 }, { 9681, 10, -4 }, { -2394, 10, -4 }, { -6944, 10, -4 }, { 25362, 10, -4 }, { 19568, 10, -4 }, { 16678, 10, -4 }, { 15899, 10, -4 }, { 10024, 10, -4 }, { -1173, 10, -4 }, { -18688, 10, -4 }, { 2158, 10, -3 }, { 11152, 10, -4 }, { 23189, 10, -4 }, { 4191, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341E41F00000001" }, { 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 { 970655, 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 { 55902, 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 { "10074138 170 18192977438701390138", "10169797 241 18191608362437607483", "102385 1 17619346954120179649", "10319688 67 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62 18411140238299278652", "5104073 3 18265620883717688425", "6669772 16 18272093768546227166", "6691757 9 18341900739918595136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67694, 10, -2 }, { 1515, 10, -2 }, { 605, 10, -2 }, { 151, 10, -2 }, { 1114, 10, -2 }, { 91, 10, -1 }, { -26, 10, -2 }, { -1464, 10, -2 }, { 113, 10, -2 }, { -153, 10, -2 }, { -129, 10, -2 }, { -29, 10, -2 }, { 106, 10, -2 }, { -8, 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 { 1412614, 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 { 391, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 18, 13, 16, 4, 8, 14, 6, 17, 19, 11, 9, 2, 12, 7, 5, 3, 20, 10 } } } } }, 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 { "31", "1 -0.11", "10 -0.14", "11 0.41", "12 -0.14", "13 0.3", "19 0.19", "2 0.37", "21 0.31", "22 -0.15", "23 0.4", "24 0.28", "25 0.54", "3 -0.5", "30 -0.15", "31 -0.15", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.68", "5 -0.57", "51 0.15", "52 0.37", "6 -0.6", "64 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "7 -0.73", "8 -0.62", "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 { 98, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "4 19 26 27 28 hydrophobe", "5 6 9 10 11 12 rings", "6 13 15 16 17 18 20 rings", "6 29 30 31 32 33 34 rings", "6 8 10 12 21 22 23 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }