PC-Compounds ::= { { id { id cid 155806 }, 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 }, element { o, o, o, n, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 13, 13, 13, 14, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 19 }, aid2 { 12, 15, 18, 19, 8, 10, 12, 12, 15, 17, 11, 16, 29, 10, 16, 9, 20, 21, 13, 14, 22, 11, 15, 23, 24, 25, 26, 27, 28, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 3471, 10, -3 }, { 6883, 10, -4 }, { -41959, 10, -4 }, { 11713, 10, -4 }, { 21061, 10, -4 }, { -15748, 10, -4 }, { -12855, 10, -4 }, { 12791, 10, -4 }, { 12422, 10, -4 }, { -782, 10, -4 }, { -2274, 10, -4 }, { 23327, 10, -4 }, { 24181, 10, -4 }, { -756, 10, -4 }, { 8504, 10, -4 }, { -21691, 10, -4 }, { 32892, 10, -4 }, { -36348, 10, -4 }, { -56073, 10, -4 }, { 4772, 10, -4 }, { 22219, 10, -4 }, { 13385, 10, -4 }, { 24629, 10, -4 }, { 33717, 10, -4 }, { 23271, 10, -4 }, { -183, 10, -3 }, { -9339, 10, -4 }, { -1214, 10, -4 }, { -2045, 10, -3 }, { 30461, 10, -4 }, { 38376, 10, -4 }, { 39348, 10, -4 }, { -3881, 10, -3 }, { -40714, 10, -4 }, { -59854, 10, -4 }, { -60595, 10, -4 }, { -58874, 10, -4 } }, y { { 3358, 10, -4 }, { -33114, 10, -4 }, { 2194, 10, -4 }, { 6127, 10, -4 }, { -14994, 10, -4 }, { -15008, 10, -4 }, { 6101, 10, -4 }, { 19997, 10, -4 }, { 29839, 10, -4 }, { 19, 10, -3 }, { -12793, 10, -4 }, { -1392, 10, -4 }, { 27209, 10, -4 }, { 28921, 10, -4 }, { -21497, 10, -4 }, { -3343, 10, -4 }, { -22897, 10, -4 }, { -2244, 10, -4 }, { 3346, 10, -4 }, { 22211, 10, -4 }, { 21229, 10, -4 }, { 39993, 10, -4 }, { 35085, 10, -4 }, { 27452, 10, -4 }, { 17728, 10, -4 }, { 195, 10, -2 }, { 30276, 10, -4 }, { 3693, 10, -3 }, { -23617, 10, -4 }, { -33073, 10, -4 }, { -17854, 10, -4 }, { -23283, 10, -4 }, { 4972, 10, -4 }, { -11921, 10, -4 }, { 6779, 10, -4 }, { -6361, 10, -4 }, { 10671, 10, -4 } }, z { { -373, 10, -3 }, { 6273, 10, -4 }, { 6226, 10, -4 }, { -5967, 10, -4 }, { 1325, 10, -4 }, { -85, 10, -3 }, { -7414, 10, -4 }, { -10319, 10, -4 }, { 1425, 10, -4 }, { -4818, 10, -4 }, { -766, 10, -4 }, { -2886, 10, -4 }, { 1084, 10, -3 }, { 9151, 10, -4 }, { 2653, 10, -4 }, { -492, 10, -3 }, { 4554, 10, -4 }, { -6133, 10, -4 }, { 5355, 10, -4 }, { -17468, 10, -4 }, { -15789, 10, -4 }, { -2614, 10, -4 }, { 18455, 10, -4 }, { 5475, 10, -4 }, { 16224, 10, -4 }, { 14602, 10, -4 }, { 2499, 10, -4 }, { 16623, 10, -4 }, { 1628, 10, -4 }, { 7693, 10, -4 }, { 12574, 10, -4 }, { -4278, 10, -4 }, { -14013, 10, -4 }, { -8883, 10, -4 }, { 15023, 10, -4 }, { 31, 10, -2 }, { -2277, 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 "0002609E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 315168, 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 { "104564 63 18125446302164946428", "10967382 1 18408882940811026854", "1100329 8 18338516443049029618", "11471102 20 18334854996372133455", "12507560 14 18342456993754153783", "13132413 78 18270117890369396029", "13140716 1 18336824320223174147", "13464514 151 18127417975653683748", "13878862 14 18263628590898285749", "14178342 30 17975971291298520037", "14790565 3 18336278936892456028", "15042514 8 17546165203746891402", "16945 1 18334846238511635398", "18186145 218 18340204197708418669", "20510252 161 18122331390546101050", "20559304 39 18410860923611522453", "21041028 32 18195244421118951399", "21524375 3 17982444103403421469", "2334 1 17903916999879446399", "23419403 2 15083168005595841270", "23558518 356 17907293604520808263", "23559900 14 18195540414267557724", "25 1 18338518667514950524", "2748010 2 17397550187352187102", "350125 39 17758969503208269934", "352729 6 17183054185818280007", "474 4 18196083563677555409", "49207404 50 18044105772372755875", "5104073 3 18337964463196359611", "53812653 166 18337106882032215556", "58807428 26 18192694859986857248", "5895379 119 16055780680095032601", "7364860 26 18412257367528974878", "7471813 234 18058425670095002317", "7832392 63 18271240628979647519", "81228 2 16967145840677929111", "84936 182 18128252492199557745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35348, 10, -2 }, { 667, 10, -2 }, { 363, 10, -2 }, { 93, 10, -2 }, { 1075, 10, -2 }, { 73, 10, -2 }, { -1, 10, -2 }, { -8, 10, -2 }, { -114, 10, -2 }, { -35, 10, -1 }, { -118, 10, -2 }, { -4, 10, -2 }, { 35, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 739051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.29", "11 -0.24", "12 0.69", "15 0.71", "16 0.01", "17 0.3", "18 0.46", "19 0.28", "2 -0.57", "29 0.27", "3 -0.56", "4 -0.42", "5 -0.42", "6 0.03", "7 -0.57", "8 0.3" } }, { 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 { 4, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 6 7 16 cation", "3 9 13 14 hydrophobe", "5 6 7 10 11 16 rings", "6 4 5 10 11 12 15 rings" } } }, count { heavy-atom 19, 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 } } }