PC-Compounds ::= { { id { id cid 15051727 }, 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 }, element { o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 13, 13, 37, 18, 24, 19, 41, 23, 25, 23, 26, 24, 11, 12, 31, 14, 17, 24, 42, 43, 12, 13, 29, 14, 30, 15, 32, 33, 16, 18, 34, 17, 19, 20, 35, 36, 22, 21, 38, 22, 23, 39, 40, 27, 44, 45, 28, 46, 47, 48, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 29, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 14, below 30, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 18, below 34, 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, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 22736, 10, -4 }, { 41568, 10, -4 }, { 26174, 10, -4 }, { 4524, 10, -4 }, { -37199, 10, -4 }, { -41761, 10, -4 }, { 38534, 10, -4 }, { 25572, 10, -4 }, { 8782, 10, -4 }, { 28394, 10, -4 }, { 22694, 10, -4 }, { 11714, 10, -4 }, { 27261, 10, -4 }, { 5661, 10, -4 }, { 21812, 10, -4 }, { 6846, 10, -4 }, { 782, 10, -4 }, { 28821, 10, -4 }, { -981, 10, -4 }, { -13018, 10, -4 }, { -20694, 10, -4 }, { -14689, 10, -4 }, { -35364, 10, -4 }, { 31643, 10, -4 }, { -50879, 10, -4 }, { -40082, 10, -4 }, { -51737, 10, -4 }, { -47113, 10, -4 }, { 23741, 10, -4 }, { 4863, 10, -4 }, { 26886, 10, -4 }, { -5135, 10, -4 }, { 9843, 10, -4 }, { 23887, 10, -4 }, { 39631, 10, -4 }, { 25083, 10, -4 }, { 44593, 10, -4 }, { -17746, 10, -4 }, { -20639, 10, -4 }, { -40036, 10, -4 }, { 13844, 10, -4 }, { 31633, 10, -4 }, { 22647, 10, -4 }, { -55692, 10, -4 }, { -56051, 10, -4 }, { -44389, 10, -4 }, { -29525, 10, -4 }, { -62152, 10, -4 }, { -46552, 10, -4 }, { -46853, 10, -4 }, { -46098, 10, -4 }, { -57761, 10, -4 }, { -42964, 10, -4 } }, y { { -6716, 10, -4 }, { -12148, 10, -4 }, { 1717, 10, -3 }, { 7356, 10, -4 }, { 15366, 10, -4 }, { -6906, 10, -4 }, { 35628, 10, -4 }, { -36018, 10, -4 }, { -866, 10, -3 }, { 34396, 10, -4 }, { -26338, 10, -4 }, { -31777, 10, -4 }, { -11914, 10, -4 }, { -22429, 10, -4 }, { -2568, 10, -4 }, { -317, 10, -4 }, { -3378, 10, -4 }, { 11164, 10, -4 }, { 4552, 10, -4 }, { -1488, 10, -4 }, { 3435, 10, -4 }, { 6438, 10, -4 }, { 5454, 10, -4 }, { 29593, 10, -4 }, { 18191, 10, -4 }, { -17099, 10, -4 }, { 28663, 10, -4 }, { -29651, 10, -4 }, { -30102, 10, -4 }, { -3917, 10, -3 }, { -45285, 10, -4 }, { -24134, 10, -4 }, { -24354, 10, -4 }, { -7453, 10, -4 }, { 10093, 10, -4 }, { 17674, 10, -4 }, { -10288, 10, -4 }, { -381, 10, -3 }, { 1021, 10, -3 }, { 9223, 10, -4 }, { 4767, 10, -4 }, { 43471, 10, -4 }, { 29018, 10, -4 }, { 21906, 10, -4 }, { 9125, 10, -4 }, { -138, 10, -2 }, { -19536, 10, -4 }, { 31096, 10, -4 }, { 37818, 10, -4 }, { 25123, 10, -4 }, { -37695, 10, -4 }, { -27712, 10, -4 }, { -33039, 10, -4 } }, z { { -13267, 10, -4 }, { -349, 10, -4 }, { -2015, 10, -4 }, { 31681, 10, -4 }, { -645, 10, -3 }, { 177, 10, -4 }, { 4029, 10, -4 }, { -9345, 10, -4 }, { -13784, 10, -4 }, { -1657, 10, -3 }, { 1231, 10, -4 }, { -7665, 10, -4 }, { -557, 10, -4 }, { -17741, 10, -4 }, { 10717, 10, -4 }, { 8965, 10, -4 }, { -3393, 10, -4 }, { 10474, 10, -4 }, { 19525, 10, -4 }, { -4938, 10, -4 }, { 5622, 10, -4 }, { 17829, 10, -4 }, { 3843, 10, -4 }, { -4126, 10, -4 }, { -9091, 10, -4 }, { 995, 10, -3 }, { -1999, 10, -3 }, { 5242, 10, -4 }, { 11319, 10, -4 }, { -3769, 10, -4 }, { -5305, 10, -4 }, { -18538, 10, -4 }, { -27698, 10, -4 }, { 20317, 10, -4 }, { 11891, 10, -4 }, { 18458, 10, -4 }, { 8693, 10, -4 }, { -14457, 10, -4 }, { 26111, 10, -4 }, { 13033, 10, -4 }, { 32075, 10, -4 }, { -19746, 10, -4 }, { -22971, 10, -4 }, { 21, 10, -4 }, { -12405, 10, -4 }, { 19469, 10, -4 }, { 11477, 10, -4 }, { -22267, 10, -4 }, { -16955, 10, -4 }, { -2913, 10, -3 }, { 12582, 10, -4 }, { 3579, 10, -4 }, { -4309, 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 "00E5ABCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 893474, 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 { 61576, 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 { "11578080 2 18410586080528813209", "12160290 23 14320400918051927313", "12633257 1 15720782731633322720", "13224815 77 17203613666336597891", "133893 2 18055382208839520672", "13583140 156 18410855421985523215", "14787075 74 17843973773675677159", "15183329 4 15768627778880318921", "16945 1 18270414784510613194", "17349148 13 15625357053802907063", "17980427 26 17531507872298726224", "20645477 70 17703783679144590383", "21304303 282 17624665223444422860", "21709351 56 18412260623109008230", "21860390 5 18113051636534767452", "22393880 68 18339658805174900916", "23419403 2 16692126165727392130", "23557571 272 18186242810254972537", "23559900 14 18340484457008917723", "3472631 163 17968363581979826589", "350125 39 18196943373423037374", "44802255 64 17831042452472369284", "46194498 28 18335146375611818349", "7399639 24 18263932214414062741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5202, 10, -1 }, { 908, 10, -2 }, { 423, 10, -2 }, { 192, 10, -2 }, { 1088, 10, -2 }, { 46, 10, -2 }, { -65, 10, -2 }, { 358, 10, -2 }, { 226, 10, -2 }, { -208, 10, -2 }, { 201, 10, -2 }, { 32, 10, -2 }, { 57, 10, -2 }, { 221, 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 { 1110127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2859, 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 { 1, 55, 11, 38, 37, 45, 9, 50, 51, 21, 41, 40, 22, 56, 26, 24, 6, 28, 57, 18, 46, 19, 14, 53, 47, 4, 2, 31, 43, 52, 30, 15, 58, 34, 27, 44, 10, 48, 36, 59, 5, 49, 12, 16, 17, 33, 54, 20, 13, 42, 32, 3, 60, 7, 23, 39, 29, 25, 8, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.26", "10 -0.8", "11 -0.04", "12 -0.04", "13 0.65", "14 0.46", "15 0.14", "16 -0.14", "17 0.1", "18 0.28", "19 0.08", "2 -0.68", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.7", "24 0.78", "25 0.28", "26 0.28", "29 0.1", "3 -0.43", "30 0.1", "31 0.36", "37 0.4", "38 0.15", "39 0.15", "4 -0.53", "41 0.45", "42 0.37", "43 0.37", "5 -0.56", "6 -0.56", "7 -0.57", "8 -0.68", "9 -0.49" } }, { 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 { 88, 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 { "12", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "6 1 9 13 15 16 17 rings", "6 16 17 19 20 21 22 rings", "7 1 8 9 11 12 13 14 rings" } } }, count { heavy-atom 28, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }