PC-Compounds ::= { { id { id cid 17373242 }, 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 }, element { s, s, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 15, 15, 15 }, aid2 { 8, 13, 14, 10, 11, 14, 22, 6, 10, 24, 14, 25, 8, 9, 12, 10, 13, 16, 15, 17, 18, 19, 20, 21, 23, 26, 27, 28 }, order { single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -18136, 10, -4 }, { 40562, 10, -4 }, { -7767, 10, -4 }, { 26491, 10, -4 }, { 378, 10, -3 }, { 15183, 10, -4 }, { -31944, 10, -4 }, { -19371, 10, -4 }, { -40677, 10, -4 }, { -7563, 10, -4 }, { 37426, 10, -4 }, { -36049, 10, -4 }, { -34448, 10, -4 }, { 27016, 10, -4 }, { 45498, 10, -4 }, { -51014, 10, -4 }, { 32947, 10, -4 }, { 43831, 10, -4 }, { -46491, 10, -4 }, { -29901, 10, -4 }, { -35101, 10, -4 }, { 17588, 10, -4 }, { -38697, 10, -4 }, { 413, 10, -3 }, { 14431, 10, -4 }, { 53458, 10, -4 }, { 39148, 10, -4 }, { 50112, 10, -4 } }, y { { 15991, 10, -4 }, { -16533, 10, -4 }, { -19973, 10, -4 }, { 5374, 10, -4 }, { -2996, 10, -4 }, { -10666, 10, -4 }, { -2225, 10, -4 }, { 272, 10, -4 }, { 891, 10, -3 }, { -8476, 10, -4 }, { 11784, 10, -4 }, { -14951, 10, -4 }, { 19496, 10, -4 }, { -6703, 10, -4 }, { 20696, 10, -4 }, { 9216, 10, -4 }, { 17819, 10, -4 }, { 4294, 10, -4 }, { -1458, 10, -3 }, { -17023, 10, -4 }, { -23316, 10, -4 }, { 10247, 10, -4 }, { 29121, 10, -4 }, { 6279, 10, -4 }, { -19306, 10, -4 }, { 25725, 10, -4 }, { 28371, 10, -4 }, { 14986, 10, -4 } }, z { { -797, 10, -3 }, { -3791, 10, -4 }, { 2846, 10, -4 }, { 437, 10, -3 }, { -7435, 10, -4 }, { -8301, 10, -4 }, { 3756, 10, -4 }, { -129, 10, -3 }, { 2115, 10, -4 }, { -1591, 10, -4 }, { 11416, 10, -4 }, { 10169, 10, -4 }, { -4121, 10, -4 }, { -2378, 10, -4 }, { 2204, 10, -4 }, { 532, 10, -3 }, { 19382, 10, -4 }, { 16161, 10, -4 }, { 13454, 10, -4 }, { 18989, 10, -4 }, { 3168, 10, -4 }, { 4425, 10, -4 }, { -6602, 10, -4 }, { -11537, 10, -4 }, { -13566, 10, -4 }, { 7781, 10, -4 }, { -2351, 10, -4 }, { -5912, 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 "0109183A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 205717, 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 { 3202, 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 { "10608611 8 18412261714167766644", "11132069 177 18113902645844429397", "11405975 8 18339081484340184058", "11615756 256 18272092656144656064", "122479 349 18412822490846565684", "12403259 415 18335986367898499573", "12507560 40 18410576197402623406", "13081056 2 18412545375298694197", "13214271 11 18410571816683661765", "13675066 3 18335424551579054390", "15219456 202 18342175561710979782", "18186145 218 18201445731129535138", "20510252 161 18410859875765999129", "20645476 183 13973968722564725365", "20645477 56 18410291436749460116", "20645477 70 17917429779079286550", "20681677 76 18411694396142889077", "21065198 57 18337954493654131126", "21065199 12 18408041818700189570", "22943178 12 18410858732930476534", "22959321 60 18411138056144168792", "23402539 116 18333732386974612063", "23532345 42 18114468945397510045", "23557571 272 18337968860266956527", "23559900 14 18262244326531638366", "27216 239 18410008858114055449", "351380 180 18270393880471961429", "449060 50 18340207496222092112", "5104073 3 18408889516200079954", "633830 44 18342170016781626391", "7364860 26 17832705678009150663", "90316 7 17095238077862432229", "9882013 296 18114740542160670108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29558, 10, -2 }, { 959, 10, -2 }, { 227, 10, -2 }, { 95, 10, -2 }, { 483, 10, -2 }, { 34, 10, -2 }, { 8, 10, -2 }, { 267, 10, -2 }, { 167, 10, -2 }, { 69, 10, -2 }, { 5, 10, -2 }, { 11, 10, -2 }, { 4, 10, -2 }, { 163, 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 { 572226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1813, 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, 70, 67, 28, 83, 50, 6, 63, 59, 66, 4, 44, 23, 78, 64, 30, 79, 39, 82, 47, 33, 5, 2, 22, 71, 45, 16, 58, 85, 19, 72, 7, 48, 15, 9, 65, 41, 62, 11, 51, 60, 81, 8, 46, 40, 42, 20, 57, 54, 56, 61, 12, 36, 77, 76, 32, 13, 68, 3, 75, 80, 74, 29, 73, 35, 52, 27, 31, 69, 18, 49, 21, 86, 53, 55, 87, 25, 14, 17, 10, 84, 26, 24, 38, 43, 37, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.08", "10 0.71", "11 0.3", "12 0.18", "13 -0.11", "14 0.5", "16 0.15", "2 -0.38", "22 0.37", "23 0.15", "24 0.37", "25 0.37", "3 -0.57", "4 -0.73", "5 -0.43", "6 -0.43", "7 -0.18", "8 -0.05", "9 -0.15" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "5 1 7 8 9 13 rings" } } }, count { heavy-atom 15, 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 6 } } }