PC-Compounds ::= { { id { id cid 10105 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 4, 7, 4, 8, 13, 33, 5, 6, 9, 10, 14, 11, 12, 15, 8, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 13, below 16, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 6284, 10, -4 }, { -4056, 10, -4 }, { 34346, 10, -4 }, { -6287, 10, -4 }, { -12954, 10, -4 }, { -14982, 10, -4 }, { 16149, 10, -4 }, { 9517, 10, -4 }, { -4118, 10, -4 }, { -16094, 10, -4 }, { -8166, 10, -4 }, { -28734, 10, -4 }, { 29094, 10, -4 }, { -22244, 10, -4 }, { -16242, 10, -4 }, { 17984, 10, -4 }, { 10036, 10, -4 }, { 13728, 10, -4 }, { 4807, 10, -4 }, { -9667, 10, -4 }, { -1151, 10, -4 }, { -729, 10, -3 }, { -19629, 10, -4 }, { -24066, 10, -4 }, { -7851, 10, -4 }, { -13868, 10, -4 }, { 1953, 10, -4 }, { -28043, 10, -4 }, { -3441, 10, -3 }, { -34777, 10, -4 }, { 27535, 10, -4 }, { 36521, 10, -4 }, { 27605, 10, -4 } }, y { { -1414, 10, -4 }, { 4479, 10, -4 }, { -4098, 10, -4 }, { -235, 10, -4 }, { -13915, 10, -4 }, { 9789, 10, -4 }, { -211, 10, -4 }, { 8927, 10, -4 }, { -23854, 10, -4 }, { -1912, 10, -3 }, { 23454, 10, -4 }, { 10973, 10, -4 }, { 5226, 10, -4 }, { -13378, 10, -4 }, { 6743, 10, -4 }, { -10121, 10, -4 }, { 19481, 10, -4 }, { 7853, 10, -4 }, { -26598, 10, -4 }, { -33168, 10, -4 }, { -20189, 10, -4 }, { -19052, 10, -4 }, { -29484, 10, -4 }, { -13439, 10, -4 }, { 28359, 10, -4 }, { 30112, 10, -4 }, { 2291, 10, -3 }, { 13166, 10, -4 }, { 19143, 10, -4 }, { 1956, 10, -4 }, { 14684, 10, -4 }, { 6773, 10, -4 }, { -547, 10, -3 } }, z { { 5996, 10, -4 }, { -14262, 10, -4 }, { 10691, 10, -4 }, { -87, 10, -3 }, { -1569, 10, -4 }, { 6614, 10, -4 }, { -4291, 10, -4 }, { -14309, 10, -4 }, { -9099, 10, -4 }, { 12454, 10, -4 }, { 7231, 10, -4 }, { 53, 10, -4 }, { 1361, 10, -4 }, { -7365, 10, -4 }, { 1707, 10, -3 }, { -8536, 10, -4 }, { -1153, 10, -3 }, { -24347, 10, -4 }, { -3389, 10, -4 }, { -10767, 10, -4 }, { -18972, 10, -4 }, { 18965, 10, -4 }, { 11916, 10, -4 }, { 17327, 10, -4 }, { -2546, 10, -4 }, { 13821, 10, -4 }, { 11354, 10, -4 }, { -10653, 10, -4 }, { 466, 10, -3 }, { 1372, 10, -4 }, { 665, 10, -3 }, { -652, 10, -3 }, { 17566, 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 "0000277900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 375505, 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 { 35564, 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 { "10702982 57 17967808336680223707", "12138202 97 18272933829652124117", "12423570 1 11076544099095236361", "13024252 1 13695862584829848156", "13898156 1 18044399307185064940", "15076042 46 18410302397400524010", "15490181 8 18121805862173088317", "15852999 172 18337397019926385043", "16945 1 18041008318856789509", "20871998 184 18341904038047185783", "21040471 1 18195268653445891277", "23211744 41 17630331839452953117", "23402539 116 18059841857919059501", "23419403 2 17473778138303759461", "23598294 1 18268163113371587712", "25610 171 18130801074063427560", "2748010 2 18199494123955417047", "305870 269 17908989811628232544", "369184 2 18343012315945650152", "5084963 1 17630336237499418668", "53812654 72 17313667169225824179", "7364860 26 17408245763841168297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24993, 10, -2 }, { 362, 10, -2 }, { 227, 10, -2 }, { 126, 10, -2 }, { 26, 10, -1 }, { 47, 10, -2 }, { 15, 10, -2 }, { -46, 10, -2 }, { -112, 10, -2 }, { -144, 10, -2 }, { -16, 10, -2 }, { 2, 10, -1 }, { 13, 10, -2 }, { -8, 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 { 494692, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1502, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.56", "13 0.28", "2 -0.56", "3 -0.68", "33 0.4", "4 0.56", "7 0.28", "8 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 { 4, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 5 9 10 hydrophobe", "3 6 11 12 hydrophobe", "5 1 2 4 7 8 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }