PC-Compounds ::= { { id { id cid 7211 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 4, 24, 7, 28, 4, 6, 7, 11, 5, 12, 8, 13, 14, 9, 15, 16, 17, 18, 10, 19, 20, 21, 22, 23, 25, 26, 27 }, order { 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 7, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 5, below 12, parity any, type tetrahedral } }, 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 { { -2249, 10, -4 }, { 15171, 10, -4 }, { 13812, 10, -4 }, { -469, 10, -4 }, { -11657, 10, -4 }, { 16364, 10, -4 }, { 1707, 10, -3 }, { -25827, 10, -4 }, { 14584, 10, -4 }, { -36798, 10, -4 }, { 20837, 10, -4 }, { -1674, 10, -4 }, { -108, 10, -2 }, { -10659, 10, -4 }, { 2672, 10, -3 }, { 10054, 10, -4 }, { 10785, 10, -4 }, { 27497, 10, -4 }, { -2698, 10, -3 }, { -27262, 10, -4 }, { 20423, 10, -4 }, { 4091, 10, -4 }, { 18, 10, -1 }, { 4806, 10, -4 }, { -36187, 10, -4 }, { -4665, 10, -3 }, { -35989, 10, -4 }, { 20846, 10, -4 } }, y { { 12766, 10, -4 }, { 2321, 10, -3 }, { -778, 10, -4 }, { 304, 10, -4 }, { -1581, 10, -4 }, { -1457, 10, -3 }, { 10305, 10, -4 }, { -62, 10, -3 }, { -2633, 10, -3 }, { -2705, 10, -4 }, { 493, 10, -4 }, { -7363, 10, -4 }, { 614, 10, -3 }, { -11291, 10, -4 }, { -14779, 10, -4 }, { -1598, 10, -3 }, { 9518, 10, -4 }, { 9567, 10, -4 }, { -8098, 10, -4 }, { 9202, 10, -4 }, { -24922, 10, -4 }, { -27768, 10, -4 }, { -35559, 10, -4 }, { 13561, 10, -4 }, { 4831, 10, -4 }, { -1927, 10, -4 }, { -126, 10, -2 }, { 23848, 10, -4 } }, z { { 13858, 10, -4 }, { -3459, 10, -4 }, { 1147, 10, -4 }, { 7168, 10, -4 }, { -3208, 10, -4 }, { -5412, 10, -4 }, { -9058, 10, -4 }, { 2598, 10, -4 }, { 4093, 10, -4 }, { -7727, 10, -4 }, { 9504, 10, -4 }, { 14903, 10, -4 }, { -10944, 10, -4 }, { -8164, 10, -4 }, { -9049, 10, -4 }, { -14256, 10, -4 }, { -17981, 10, -4 }, { -12336, 10, -4 }, { 10535, 10, -4 }, { 7248, 10, -4 }, { 13242, 10, -4 }, { 6825, 10, -4 }, { -707, 10, -4 }, { 205, 10, -2 }, { -15642, 10, -4 }, { -3025, 10, -4 }, { -12335, 10, -4 }, { 4411, 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 "00001C2B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 121305, 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 { 30462, 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 18335701710287439724", "12897270 3 18335989773817997837", "12932741 1 17458352935581034867", "12932764 1 17846775256789375215", "14128692 85 18200316502586212319", "18185500 45 18196668293198923810", "20645477 70 18412541007976779271", "20653091 64 18341897346419495483", "20711985 344 17474117492328640726", "20820808 20 18267869569458024153", "20871998 184 16751296285065574970", "21040471 1 17977671136391210180", "23211744 25 17697032904945228421", "23552333 60 18272655623177238906", "23552423 10 18412549777830024699", "3248919 1 18335414682308392387", "528862 383 18411693287999486047" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 409, 10, -2 }, { 22, 10, -1 }, { 102, 10, -2 }, { 497, 10, -2 }, { 27, 10, -2 }, { 13, 10, -2 }, { 9, 10, -1 }, { -118, 10, -2 }, { -22, 10, -1 }, { 5, 10, -2 }, { 7, 10, -2 }, { -2, 10, -1 }, { -41, 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 { 348483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 32, 7, 117, 94, 31, 66, 90, 112, 14, 44, 108, 54, 71, 11, 56, 17, 109, 121, 95, 104, 72, 120, 110, 61, 107, 76, 48, 22, 106, 75, 99, 67, 128, 42, 116, 65, 70, 60, 53, 5, 103, 126, 87, 100, 10, 118, 35, 77, 124, 15, 115, 105, 93, 102, 51, 101, 85, 55, 52, 58, 125, 62, 8, 4, 45, 59, 39, 69, 40, 114, 25, 37, 122, 86, 88, 84, 96, 19, 41, 2, 20, 68, 113, 83, 127, 24, 27, 21, 79, 1, 47, 74, 63, 119, 50, 13, 46, 78, 23, 18, 26, 123, 80, 9, 81, 36, 43, 29, 12, 111, 57, 34, 33, 16, 97, 82, 73, 28, 92, 91, 6, 38, 30, 89, 98, 49, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "2 -0.68", "24 0.4", "28 0.4", "4 0.28", "7 0.28" } }, { 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 { 5, 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 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 2 acceptor", "1 2 donor", "1 9 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }