PC-Compounds ::= { { id { id cid 5460048 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12 }, aid2 { 7, 10, 8, 11, 9, 12, 10, 11, 12, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { -69, 10, -4 }, { 248, 10, -2 }, { -14054, 10, -4 }, { -18404, 10, -4 }, { 3788, 10, -3 }, { -33529, 10, -4 }, { 1134, 10, -4 }, { 13153, 10, -4 }, { -11738, 10, -4 }, { -1027, 10, -3 }, { 36405, 10, -4 }, { -25309, 10, -4 }, { 2908, 10, -4 }, { 11867, 10, -4 }, { 1445, 10, -3 }, { -20594, 10, -4 }, { -10522, 10, -4 }, { -10152, 10, -4 }, { 44586, 10, -4 }, { -25945, 10, -4 } }, y { { -14016, 10, -4 }, { -4262, 10, -4 }, { 10202, 10, -4 }, { -24323, 10, -4 }, { 14596, 10, -4 }, { 19046, 10, -4 }, { -5249, 10, -4 }, { 3801, 10, -4 }, { 2811, 10, -4 }, { -22965, 10, -4 }, { 2505, 10, -4 }, { 17854, 10, -4 }, { -11309, 10, -4 }, { 9561, 10, -4 }, { 10685, 10, -4 }, { -3121, 10, -4 }, { 993, 10, -3 }, { -29075, 10, -4 }, { -4802, 10, -4 }, { 23013, 10, -4 } }, z { { 5882, 10, -4 }, { -1549, 10, -4 }, { 5286, 10, -4 }, { -3792, 10, -4 }, { 1499, 10, -4 }, { -3575, 10, -4 }, { -5344, 10, -4 }, { -2974, 10, -4 }, { -6661, 10, -4 }, { 5213, 10, -4 }, { 638, 10, -4 }, { 5376, 10, -4 }, { -14318, 10, -4 }, { 6268, 10, -4 }, { -11406, 10, -4 }, { -899, 10, -3 }, { -14933, 10, -4 }, { 14368, 10, -4 }, { 1561, 10, -4 }, { 1508, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0053505000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 242694, 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 { 15224, 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 { "1 1 18047475513112792967", "12138202 97 18272655636041093934", "122479 349 18342458136305196488", "12932764 1 17203047516938392190", "13380535 76 18271242725129305870", "14123255 52 18265610992244097957", "170605 34 18128255580159607229", "18186145 218 18127700335293183756", "20524608 308 18341899610057333478", "20653085 51 17702956833177847724", "20871998 184 18199759196235778911", "21499 59 18265890268445310717", "21524375 3 18270957921352513052", "23402539 116 18129379483397754999", "23500284 214 18343308054487931376", "305870 269 18120375345842265785", "528862 383 17899973833491961195", "58734987 124 18195804304718879120", "58734987 24 18411978104740249855", "68521 5 18266461099589873511", "7364860 26 17619069426201680325", "81228 2 18263656227989019915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 546, 10, -2 }, { 247, 10, -2 }, { 76, 10, -2 }, { 442, 10, -2 }, { 112, 10, -2 }, { 1, 10, -2 }, { -374, 10, -2 }, { -22, 10, -2 }, { -232, 10, -2 }, { -3, 10, -1 }, { -19, 10, -2 }, { 3, 10, -2 }, { -2, 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 { 404885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1264, 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, 52, 45, 53, 48, 83, 82, 7, 65, 27, 16, 19, 15, 26, 80, 69, 70, 37, 31, 84, 11, 68, 62, 23, 72, 38, 71, 39, 86, 51, 12, 25, 20, 81, 59, 76, 67, 10, 78, 61, 74, 35, 33, 56, 79, 6, 57, 4, 54, 29, 30, 66, 24, 22, 40, 77, 14, 43, 32, 49, 28, 42, 13, 17, 75, 50, 44, 2, 21, 85, 73, 9, 55, 63, 5, 58, 41, 64, 3, 8, 36, 47, 18, 34, 46, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.43", "10 0.66", "11 0.66", "12 0.66", "18 0.06", "19 0.06", "2 -0.43", "20 0.06", "3 -0.43", "4 -0.57", "5 -0.57", "6 -0.57", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 8, 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 { "3", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor" } } }, count { heavy-atom 12, 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 } } }