PC-Compounds ::= { { id { id cid 44202235 }, 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 }, element { s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 9, 20, 22, 10, 10, 11, 30, 17, 24, 7, 8, 10, 9, 14, 12, 15, 13, 26, 27, 19, 20, 17, 28, 29, 16, 31, 18, 32, 18, 33, 21, 34, 22, 35, 36, 23, 37, 38, 25, 39, 25, 40, 41 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 38, 39, 40, 41 }, conformers { { x { { 32054, 10, -4 }, { 8641, 10, -4 }, { 4891, 10, -4 }, { -83, 10, -2 }, { -46665, 10, -4 }, { 14083, 10, -4 }, { 19547, 10, -4 }, { 19948, 10, -4 }, { 29608, 10, -4 }, { 353, 10, -3 }, { -19818, 10, -4 }, { 16441, 10, -4 }, { -29666, 10, -4 }, { 16339, 10, -4 }, { 36456, 10, -4 }, { 23113, 10, -4 }, { -35306, 10, -4 }, { 33064, 10, -4 }, { 17339, 10, -4 }, { 1185, 10, -3 }, { -28756, 10, -4 }, { 13397, 10, -4 }, { -34218, 10, -4 }, { -51676, 10, -4 }, { -45895, 10, -4 }, { -16417, 10, -4 }, { -24606, 10, -4 }, { -37961, 10, -4 }, { -24879, 10, -4 }, { -8989, 10, -4 }, { 8557, 10, -4 }, { 44259, 10, -4 }, { 20555, 10, -4 }, { 38275, 10, -4 }, { 20715, 10, -4 }, { 10158, 10, -4 }, { -19663, 10, -4 }, { 13087, 10, -4 }, { -29384, 10, -4 }, { -60791, 10, -4 }, { -50329, 10, -4 } }, y { { 1821, 10, -4 }, { 45794, 10, -4 }, { 686, 10, -4 }, { 8069, 10, -4 }, { 1256, 10, -4 }, { -626, 10, -4 }, { -13792, 10, -4 }, { 8694, 10, -4 }, { -13891, 10, -4 }, { 2713, 10, -4 }, { 11688, 10, -4 }, { 23047, 10, -4 }, { 139, 10, -4 }, { -25986, 10, -4 }, { -25726, 10, -4 }, { -37744, 10, -4 }, { -4698, 10, -4 }, { -3759, 10, -3 }, { 32158, 10, -4 }, { 29151, 10, -4 }, { -14772, 10, -4 }, { 44874, 10, -4 }, { -19011, 10, -4 }, { -3126, 10, -4 }, { -13128, 10, -4 }, { 15067, 10, -4 }, { 2017, 10, -3 }, { 3406, 10, -4 }, { -8234, 10, -4 }, { 9309, 10, -4 }, { -26338, 10, -4 }, { -257, 10, -2 }, { -4704, 10, -3 }, { -46783, 10, -4 }, { 2961, 10, -3 }, { 24727, 10, -4 }, { -19329, 10, -4 }, { 53668, 10, -4 }, { -26886, 10, -4 }, { 1783, 10, -4 }, { -16274, 10, -4 } }, z { { 13683, 10, -4 }, { 13425, 10, -4 }, { -25913, 10, -4 }, { -8329, 10, -4 }, { -506, 10, -4 }, { -4381, 10, -4 }, { -2698, 10, -4 }, { 3847, 10, -4 }, { 7013, 10, -4 }, { -13668, 10, -4 }, { -16276, 10, -4 }, { 4385, 10, -4 }, { -17918, 10, -4 }, { -9138, 10, -4 }, { 10402, 10, -4 }, { -5797, 10, -4 }, { -4783, 10, -4 }, { 3873, 10, -4 }, { -6533, 10, -4 }, { 1585, 10, -3 }, { 2114, 10, -4 }, { -2999, 10, -4 }, { 14178, 10, -4 }, { 11261, 10, -4 }, { 18909, 10, -4 }, { -26123, 10, -4 }, { -11259, 10, -4 }, { -24311, 10, -4 }, { -23153, 10, -4 }, { 1733, 10, -4 }, { -16723, 10, -4 }, { 17961, 10, -4 }, { -10804, 10, -4 }, { 6405, 10, -4 }, { -16503, 10, -4 }, { 25575, 10, -4 }, { -1656, 10, -4 }, { -9276, 10, -4 }, { 19881, 10, -4 }, { 14509, 10, -4 }, { 28287, 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 "02A278FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53869, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35582, 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 { "10366900 7 18335414725015401045", "12293681 4 17978502036121057081", "12539773 59 10774596348892764770", "12633257 1 18338508754941434619", "12655364 131 17338386424634031288", "12788726 201 17546705076698294594", "13140716 1 18052245490885677564", "13533116 47 18409169948470609699", "13583140 156 18340490071127071223", "14363568 33 18410013282041100960", "14790565 3 18194114360043634716", "14866123 147 16969701088484374123", "14955137 171 18339639044821993640", "15142526 21 17480306003811397569", "151778 21 18194688291869203473", "17868525 174 18339928126033110209", "20600515 1 17534602847165070108", "20739085 24 18272930514428092130", "21120745 212 17980785761149600276", "23558518 356 17619332227077247978", "23559900 14 17822286929204336677", "23845131 108 17762327420346407803", "3380486 145 18053347012753236470", "4015057 19 18194656269094315293", "44802255 64 11309776307390180072", "458136 41 18120096331813406588", "563151 40 17178281185117074912", "59755656 520 17619351347887619132", "6442390 28 17687754156394286492", "7097593 13 18343577447731973463", "7288768 16 16978987014121568017", "81228 2 17692517923976725324", "8988823 20 18340486772703126535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50636, 10, -2 }, { 805, 10, -2 }, { 571, 10, -2 }, { 187, 10, -2 }, { 123, 10, -1 }, { 409, 10, -2 }, { 33, 10, -2 }, { -576, 10, -2 }, { -365, 10, -2 }, { -73, 10, -1 }, { -126, 10, -2 }, { 101, 10, -2 }, { 24, 10, -2 }, { 103, 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 { 1087929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 115, 81, 109, 141, 71, 29, 124, 41, 53, 64, 2, 113, 129, 103, 34, 118, 136, 100, 21, 76, 114, 98, 52, 116, 130, 142, 8, 24, 143, 68, 112, 38, 135, 121, 26, 91, 74, 132, 50, 70, 87, 131, 120, 61, 13, 119, 59, 106, 73, 133, 47, 42, 128, 147, 138, 18, 94, 146, 40, 28, 12, 111, 107, 22, 123, 137, 27, 35, 93, 108, 33, 14, 72, 102, 51, 88, 144, 16, 48, 99, 57, 79, 96, 125, 10, 55, 58, 77, 104, 89, 63, 54, 84, 122, 86, 19, 3, 37, 32, 4, 97, 80, 66, 43, 92, 45, 11, 82, 145, 117, 30, 62, 25, 127, 140, 90, 56, 6, 95, 69, 75, 134, 110, 65, 31, 126, 49, 5, 105, 44, 67, 85, 39, 17, 139, 23, 60, 101, 83, 46, 78, 15, 9, 7, 20 } } } } }, 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 -0.08", "10 0.72", "11 0.3", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.17", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.11", "21 -0.15", "22 -0.11", "23 -0.15", "24 0.16", "25 -0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "5 -0.62", "6 -0.09", "8 0.04", "9 0.04" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 8 9 rings", "5 2 12 19 20 22 rings", "6 5 17 21 23 24 25 rings", "6 7 9 14 15 16 18 rings" } } }, count { heavy-atom 25, 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 4 } } }