PC-Compounds ::= { { id { id cid 5283201 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, parity same, type planar } }, 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 }, conformers { { x { { -32366, 10, -4 }, { 10521, 10, -4 }, { 9891, 10, -4 }, { -23509, 10, -4 }, { -29818, 10, -4 }, { -9442, 10, -4 }, { -21928, 10, -4 }, { 497, 10, -4 }, { 14965, 10, -4 }, { -30214, 10, -4 }, { 24752, 10, -4 }, { -33295, 10, -4 }, { 39168, 10, -4 }, { -28847, 10, -4 }, { -20308, 10, -4 }, { -7499, 10, -4 }, { -95, 10, -4 }, { 22569, 10, -4 }, { 30901, 10, -4 }, { 14111, 10, -4 }, { 24223, 10, -4 }, { 29863, 10, -4 }, { 15857, 10, -4 }, { -27046, 10, -4 }, { -37542, 10, -4 }, { -6876, 10, -4 }, { -825, 10, -3 }, { -14028, 10, -4 }, { -16673, 10, -4 }, { -1871, 10, -4 }, { -607, 10, -4 }, { 16191, 10, -4 }, { 17276, 10, -4 }, { -33967, 10, -4 }, { 2341, 10, -3 }, { 22672, 10, -4 }, { -39465, 10, -4 }, { 45993, 10, -4 }, { 41678, 10, -4 }, { 40908, 10, -4 }, { -37888, 10, -4 }, { -24263, 10, -4 }, { -24866, 10, -4 }, { -2291, 10, -4 }, { -472, 10, -4 }, { -487, 10, -3 }, { 12148, 10, -4 }, { 25944, 10, -4 }, { 27753, 10, -4 }, { 41456, 10, -4 }, { 16197, 10, -4 }, { 34191, 10, -4 }, { 33263, 10, -4 }, { 36427, 10, -4 }, { 1397, 10, -4 } }, y { { 27574, 10, -4 }, { -1024, 10, -3 }, { 8407, 10, -4 }, { 28636, 10, -4 }, { 15563, 10, -4 }, { 31627, 10, -4 }, { 5334, 10, -4 }, { 25724, 10, -4 }, { 29236, 10, -4 }, { -5675, 10, -4 }, { 23013, 10, -4 }, { -17039, 10, -4 }, { 2621, 10, -3 }, { -20189, 10, -4 }, { -32525, 10, -4 }, { -32592, 10, -4 }, { -20351, 10, -4 }, { -20476, 10, -4 }, { -8416, 10, -4 }, { -23565, 10, -4 }, { -23624, 10, -4 }, { -5181, 10, -4 }, { -1451, 10, -4 }, { 33768, 10, -4 }, { 11581, 10, -4 }, { 28307, 10, -4 }, { 42535, 10, -4 }, { 1298, 10, -4 }, { 9988, 10, -4 }, { 2948, 10, -3 }, { 14837, 10, -4 }, { 40135, 10, -4 }, { 25692, 10, -4 }, { -4187, 10, -4 }, { 12145, 10, -4 }, { 26796, 10, -4 }, { -24389, 10, -4 }, { 21664, 10, -4 }, { 22331, 10, -4 }, { 37018, 10, -4 }, { -22313, 10, -4 }, { -11708, 10, -4 }, { -41922, 10, -4 }, { -42145, 10, -4 }, { -12408, 10, -4 }, { -16342, 10, -4 }, { -19027, 10, -4 }, { -29288, 10, -4 }, { 372, 10, -4 }, { -10151, 10, -4 }, { -26154, 10, -4 }, { -26197, 10, -4 }, { -13759, 10, -4 }, { 3208, 10, -4 }, { -7737, 10, -4 } }, z { { 5807, 10, -4 }, { 34834, 10, -4 }, { 21857, 10, -4 }, { -5413, 10, -4 }, { -1591, 10, -4 }, { -1882, 10, -4 }, { 6015, 10, -4 }, { -1198, 10, -3 }, { -8495, 10, -4 }, { 11993, 10, -4 }, { -18449, 10, -4 }, { 5565, 10, -4 }, { -14823, 10, -4 }, { -8419, 10, -4 }, { -8846, 10, -4 }, { -12836, 10, -4 }, { -17373, 10, -4 }, { 242, 10, -3 }, { 6932, 10, -4 }, { -20976, 10, -4 }, { -12163, 10, -4 }, { 21829, 10, -4 }, { 25994, 10, -4 }, { -14247, 10, -4 }, { -8022, 10, -4 }, { 8235, 10, -4 }, { -1764, 10, -4 }, { -316, 10, -4 }, { 14441, 10, -4 }, { -22015, 10, -4 }, { -1242, 10, -3 }, { -8443, 10, -4 }, { 1615, 10, -4 }, { 22083, 10, -4 }, { -18777, 10, -4 }, { -28527, 10, -4 }, { 10678, 10, -4 }, { -22072, 10, -4 }, { -49, 10, -2 }, { -14829, 10, -4 }, { -14283, 10, -4 }, { -13536, 10, -4 }, { -5817, 10, -4 }, { -12831, 10, -4 }, { -9895, 10, -4 }, { -26405, 10, -4 }, { 5355, 10, -4 }, { 8034, 10, -4 }, { 12, 10, -2 }, { 4485, 10, -4 }, { -31327, 10, -4 }, { -15645, 10, -4 }, { 27747, 10, -4 }, { 24401, 10, -4 }, { 37423, 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 "00509D8100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 169321, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12100795 323 18271226245313254896", "13615921 28 17821726182294844306", "13947920 24 17838360492349411630", "14251751 93 18267595774125432316", "17093844 170 17545883724480429868", "17921350 177 17825099307917341604", "17977149 70 18056212490553525988", "19930381 70 13803114962348023222", "238 59 17057210304168852667", "3187 122 18340189895784301579", "35225 105 17253933829230174882", "3524813 1 17697035842798220359", "445580 8 18194683906528018473", "57091435 65 18121777493845364014", "58250162 1 17695058190709732246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 604, 10, -2 }, { 528, 10, -2 }, { 27, 10, -1 }, { 2, 10, -2 }, { 171, 10, -2 }, { 219, 10, -2 }, { 79, 10, -2 }, { -23, 10, -2 }, { -86, 10, -2 }, { -287, 10, -2 }, { 224, 10, -2 }, { -123, 10, -2 }, { -192, 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 { 872426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2775, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 73, 113, 29, 43, 111, 21, 122, 4, 114, 1, 109, 52, 119, 125, 98, 53, 3, 123, 77, 34, 12, 72, 57, 93, 99, 44, 116, 41, 100, 91, 20, 118, 81, 40, 104, 103, 121, 48, 90, 45, 9, 97, 74, 69, 63, 16, 46, 39, 7, 96, 24, 28, 107, 110, 26, 88, 89, 47, 105, 61, 10, 112, 51, 64, 49, 58, 18, 14, 23, 71, 87, 120, 86, 95, 124, 83, 8, 31, 70, 102, 108, 38, 76, 25, 37, 17, 65, 59, 19, 30, 117, 32, 85, 11, 78, 36, 5, 50, 84, 92, 66, 42, 62, 13, 101, 68, 106, 80, 82, 27, 15, 55, 60, 94, 54, 33, 67, 115, 75, 35, 79, 6, 56, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "55 0.5", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }