PC-Compound ::= { id { id cid 52540 }, 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 }, element { s, s, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 17 }, aid2 { 10, 14, 14, 15, 40, 15, 12, 13, 14, 7, 8, 18, 19, 9, 20, 21, 10, 22, 23, 11, 24, 25, 26, 27, 15, 28, 29, 16, 30, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40 }, conformers { { x { { -19992, 10, -4 }, { -49122, 10, -4 }, { 70511, 10, -4 }, { 53449, 10, -4 }, { -35585, 10, -4 }, { 9389, 10, -4 }, { 24252, 10, -4 }, { 601, 10, -4 }, { 33582, 10, -4 }, { -14383, 10, -4 }, { 48484, 10, -4 }, { -47784, 10, -4 }, { -23606, 10, -4 }, { -35589, 10, -4 }, { 5735, 10, -3 }, { -49865, 10, -4 }, { -21694, 10, -4 }, { 724, 10, -3 }, { 7239, 10, -4 }, { 26294, 10, -4 }, { 26626, 10, -4 }, { 3054, 10, -4 }, { 2965, 10, -4 }, { 30795, 10, -4 }, { 3184, 10, -3 }, { -16761, 10, -4 }, { -19946, 10, -4 }, { 50419, 10, -4 }, { 51341, 10, -4 }, { -56504, 10, -4 }, { -47157, 10, -4 }, { -14668, 10, -4 }, { -24559, 10, -4 }, { -41556, 10, -4 }, { -50674, 10, -4 }, { -59055, 10, -4 }, { -30202, 10, -4 }, { -20612, 10, -4 }, { -12701, 10, -4 }, { 76311, 10, -4 } }, y { { 11892, 10, -4 }, { 15466, 10, -4 }, { -3974, 10, -4 }, { -1888, 10, -3 }, { -7645, 10, -4 }, { 9911, 10, -4 }, { 13598, 10, -4 }, { 22394, 10, -4 }, { 1523, 10, -4 }, { 19392, 10, -4 }, { 4892, 10, -4 }, { -14194, 10, -4 }, { -16029, 10, -4 }, { 546, 10, -3 }, { -7321, 10, -4 }, { -11893, 10, -4 }, { -24592, 10, -4 }, { 2929, 10, -4 }, { 4689, 10, -4 }, { 20706, 10, -4 }, { 18738, 10, -4 }, { 27401, 10, -4 }, { 29535, 10, -4 }, { -3974, 10, -4 }, { -5376, 10, -4 }, { 12714, 10, -4 }, { 28695, 10, -4 }, { 11205, 10, -4 }, { 10403, 10, -4 }, { -1058, 10, -3 }, { -24941, 10, -4 }, { -1001, 10, -3 }, { -22456, 10, -4 }, { -1593, 10, -3 }, { -1232, 10, -4 }, { -16806, 10, -4 }, { -31298, 10, -4 }, { -18469, 10, -4 }, { -30747, 10, -4 }, { -11871, 10, -4 } }, z { { -11485, 10, -4 }, { -7451, 10, -4 }, { 174, 10, -4 }, { -1215, 10, -4 }, { -765, 10, -4 }, { 2717, 10, -4 }, { 2903, 10, -4 }, { 4164, 10, -4 }, { 1345, 10, -4 }, { 4083, 10, -4 }, { 653, 10, -4 }, { 4022, 10, -4 }, { 315, 10, -4 }, { -594, 10, -3 }, { -34, 10, -3 }, { 18849, 10, -4 }, { -12032, 10, -4 }, { 10894, 10, -4 }, { -6665, 10, -4 }, { -5201, 10, -4 }, { 12298, 10, -4 }, { 13615, 10, -4 }, { -3827, 10, -4 }, { -7739, 10, -4 }, { 9703, 10, -4 }, { 12436, 10, -4 }, { 5639, 10, -4 }, { -8089, 10, -4 }, { 9684, 10, -4 }, { -15, 10, -2 }, { 1959, 10, -4 }, { 2046, 10, -4 }, { 9145, 10, -4 }, { 24723, 10, -4 }, { 21191, 10, -4 }, { 22196, 10, -4 }, { -1361, 10, -3 }, { -21038, 10, -4 }, { -11019, 10, -4 }, { -326, 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 "0000CD3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 212737, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20356, 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 { "10803635 8 18188198797979813220", "12555020 224 18341879802111062053", "12633257 1 17916875732492680415", "13402501 40 18413671301060074622", "13551218 46 18340491157384934511", "14251731 8 18335698325790257637", "14251740 79 18408886222033977712", "14251751 18 18334014990968558980", "14251764 30 17969231207948693467", "15880784 105 16343121632722393492", "17780758 139 17918279766033972633", "20621476 21 18261120702572555202", "20621476 51 17772458234380149487", "21403212 168 18059868234146349523", "23559900 14 18341600547559129296", "3004659 81 18259981574799326184", "351380 3 18408040736526738530", "5104073 3 18131347471935733152", "559249 180 18335698317163217753", "58051976 100 18113329800228719181", "999808 66 18113910372274395499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34083, 10, -2 }, { 1541, 10, -2 }, { 256, 10, -2 }, { 111, 10, -2 }, { 2395, 10, -2 }, { 36, 10, -2 }, { -17, 10, -2 }, { 639, 10, -2 }, { -115, 10, -2 }, { -182, 10, -2 }, { 21, 10, -2 }, { -168, 10, -2 }, { 27, 10, -2 }, { 121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 609612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2218, 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, 33, 108, 69, 20, 29, 139, 42, 99, 18, 102, 58, 115, 130, 132, 31, 15, 50, 11, 97, 44, 133, 96, 109, 104, 30, 147, 72, 134, 2, 49, 144, 26, 112, 129, 76, 5, 10, 48, 123, 62, 146, 118, 45, 136, 73, 22, 85, 57, 111, 77, 7, 54, 106, 65, 38, 40, 127, 34, 153, 89, 17, 126, 60, 87, 12, 119, 116, 142, 140, 88, 51, 83, 78, 81, 46, 35, 152, 36, 23, 128, 6, 4, 98, 47, 70, 120, 145, 84, 68, 135, 148, 74, 64, 110, 16, 66, 93, 61, 79, 121, 19, 67, 80, 28, 107, 94, 13, 86, 41, 151, 56, 122, 63, 113, 124, 21, 101, 91, 14, 75, 8, 92, 150, 149, 32, 39, 71, 131, 117, 53, 82, 27, 25, 55, 24, 103, 90, 43, 141, 9, 138, 3, 125, 59, 114, 105, 100, 137, 95, 143, 52, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 -0.37", "10 0.23", "11 0.06", "12 0.3", "13 0.3", "14 0.58", "15 0.66", "2 -0.38", "3 -0.65", "4 -0.57", "40 0.5", "5 -0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 15 anion" } } }, count { heavy-atom 17, 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 1 } }