PC-Compounds ::= { { id { id cid 46943458 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 29, 8, 11, 13, 28, 11, 17, 13, 20, 36, 28, 46, 47, 9, 12, 13, 10, 30, 31, 11, 14, 32, 33, 34, 15, 16, 18, 19, 17, 35, 37, 21, 38, 22, 39, 24, 25, 23, 40, 23, 41, 28, 26, 42, 27, 43, 29, 44, 29, 45 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 13, parity any, 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 }, conformers { { x { { 74935, 10, -4 }, { 8013, 10, -4 }, { 29526, 10, -4 }, { -49497, 10, -4 }, { -11582, 10, -4 }, { 27065, 10, -4 }, { -55995, 10, -4 }, { 10619, 10, -4 }, { -911, 10, -4 }, { -10913, 10, -4 }, { -5312, 10, -4 }, { 12681, 10, -4 }, { 23526, 10, -4 }, { -2412, 10, -3 }, { -30613, 10, -4 }, { -31177, 10, -4 }, { -24549, 10, -4 }, { -30391, 10, -4 }, { -37095, 10, -4 }, { 385, 10, -2 }, { -36654, 10, -4 }, { -43357, 10, -4 }, { -43137, 10, -4 }, { 40521, 10, -4 }, { 47746, 10, -4 }, { 5179, 10, -3 }, { 59014, 10, -4 }, { -49669, 10, -4 }, { 61036, 10, -4 }, { -4426, 10, -4 }, { 1647, 10, -4 }, { 4032, 10, -4 }, { 2134, 10, -3 }, { 14204, 10, -4 }, { -41608, 10, -4 }, { 20843, 10, -4 }, { -29741, 10, -4 }, { -25374, 10, -4 }, { -37347, 10, -4 }, { -36345, 10, -4 }, { -48186, 10, -4 }, { 33392, 10, -4 }, { 46862, 10, -4 }, { 53235, 10, -4 }, { 66143, 10, -4 }, { -60569, 10, -4 }, { -56576, 10, -4 } }, y { { 30742, 10, -4 }, { -30947, 10, -4 }, { -20582, 10, -4 }, { 4246, 10, -3 }, { -4159, 10, -3 }, { -69, 10, -3 }, { 37624, 10, -4 }, { -17866, 10, -4 }, { -8275, 10, -4 }, { -18025, 10, -4 }, { -30545, 10, -4 }, { -19369, 10, -4 }, { -13375, 10, -4 }, { -16291, 10, -4 }, { -341, 10, -3 }, { -27416, 10, -4 }, { -39669, 10, -4 }, { 5318, 10, -4 }, { 294, 10, -4 }, { 6814, 10, -4 }, { 17748, 10, -4 }, { 12724, 10, -4 }, { 21452, 10, -4 }, { 19508, 10, -4 }, { 152, 10, -3 }, { 26907, 10, -4 }, { 8919, 10, -4 }, { 34411, 10, -4 }, { 21611, 10, -4 }, { -2609, 10, -4 }, { -1318, 10, -4 }, { -24281, 10, -4 }, { -25749, 10, -4 }, { -9798, 10, -4 }, { -26733, 10, -4 }, { 4024, 10, -4 }, { -48526, 10, -4 }, { 2585, 10, -4 }, { -6396, 10, -4 }, { 24372, 10, -4 }, { 14936, 10, -4 }, { 23751, 10, -4 }, { -8221, 10, -4 }, { 36785, 10, -4 }, { 4677, 10, -4 }, { 4664, 10, -3 }, { 31715, 10, -4 } }, z { { 8504, 10, -4 }, { -2864, 10, -4 }, { 5605, 10, -4 }, { 9178, 10, -4 }, { 5312, 10, -4 }, { -6721, 10, -4 }, { -12274, 10, -4 }, { -8529, 10, -4 }, { -4986, 10, -4 }, { -204, 10, -4 }, { 942, 10, -4 }, { -23581, 10, -4 }, { -2304, 10, -4 }, { 3376, 10, -4 }, { 2444, 10, -4 }, { 793, 10, -3 }, { 8709, 10, -4 }, { 13323, 10, -4 }, { -9338, 10, -4 }, { -3091, 10, -4 }, { 12422, 10, -4 }, { -1024, 10, -3 }, { 639, 10, -4 }, { -8509, 10, -4 }, { 5911, 10, -4 }, { -4926, 10, -4 }, { 9494, 10, -4 }, { -301, 10, -4 }, { 4076, 10, -4 }, { -13666, 10, -4 }, { 3083, 10, -4 }, { -28191, 10, -4 }, { -25722, 10, -4 }, { -28667, 10, -4 }, { 10872, 10, -4 }, { -13244, 10, -4 }, { 1223, 10, -3 }, { 22578, 10, -4 }, { -17909, 10, -4 }, { 21033, 10, -4 }, { -19682, 10, -4 }, { -15533, 10, -4 }, { 10512, 10, -4 }, { -9225, 10, -4 }, { 16521, 10, -4 }, { -13206, 10, -4 }, { -20466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC4CE200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 998053, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40711, 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 { "100830 39 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"RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 21, 9, 8, 19, 15, 17, 5, 16, 13, 18, 12, 6, 14, 1, 7, 3, 20, 11, 22, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 -0.14", "11 0.39", "13 0.57", "16 -0.15", "17 0.16", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.54", "29 0.18", "3 -0.57", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.37", "5 -0.62", "6 -0.55", "7 -0.8", "8 0.34", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 2 8 9 10 11 rings", "6 15 18 19 21 22 23 rings", "6 20 24 25 26 27 29 rings", "6 5 10 11 14 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }