PC-Compounds ::= { { id { id cid 7753 }, 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 }, element { n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 4, 24, 25, 3, 5, 6, 9, 4, 10, 11, 7, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, 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 } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 9, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 7, 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 }, conformers { { x { { -19562, 10, -4 }, { 9048, 10, -4 }, { -2359, 10, -4 }, { -16713, 10, -4 }, { 22931, 10, -4 }, { 8162, 10, -4 }, { -26874, 10, -4 }, { 25367, 10, -4 }, { 8251, 10, -4 }, { -1344, 10, -4 }, { -1104, 10, -4 }, { -18153, 10, -4 }, { 24293, 10, -4 }, { 30675, 10, -4 }, { 16722, 10, -4 }, { -845, 10, -4 }, { 8042, 10, -4 }, { -37126, 10, -4 }, { -25294, 10, -4 }, { -26081, 10, -4 }, { 23268, 10, -4 }, { 19222, 10, -4 }, { 35836, 10, -4 }, { -29285, 10, -4 }, { -185, 10, -2 } }, y { { -1073, 10, -4 }, { -5058, 10, -4 }, { 3594, 10, -4 }, { -1128, 10, -4 }, { 568, 10, -4 }, { -19612, 10, -4 }, { 7937, 10, -4 }, { 14773, 10, -4 }, { -5014, 10, -4 }, { 1388, 10, -3 }, { 4112, 10, -4 }, { -11293, 10, -4 }, { 27, 10, -3 }, { -5897, 10, -4 }, { -25412, 10, -4 }, { -2451, 10, -3 }, { -2023, 10, -3 }, { 4529, 10, -4 }, { 788, 10, -3 }, { 18308, 10, -4 }, { 15668, 10, -4 }, { 2203, 10, -3 }, { 17536, 10, -4 }, { -3676, 10, -4 }, { 8365, 10, -4 } }, z { { 13337, 10, -4 }, { 1766, 10, -4 }, { -4082, 10, -4 }, { -1008, 10, -4 }, { -1989, 10, -4 }, { -2964, 10, -4 }, { -7974, 10, -4 }, { 2915, 10, -4 }, { 12711, 10, -4 }, { -405, 10, -4 }, { -14983, 10, -4 }, { -4808, 10, -4 }, { -12871, 10, -4 }, { 2328, 10, -4 }, { 656, 10, -4 }, { 852, 10, -4 }, { -13897, 10, -4 }, { -6133, 10, -4 }, { -18814, 10, -4 }, { -4521, 10, -4 }, { 13619, 10, -4 }, { -2487, 10, -4 }, { 1282, 10, -4 }, { 14945, 10, -4 }, { 17042, 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 "00001E4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11014, 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 { 20297, 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 { "10857977 72 17531536484943661849", "12897270 3 18413102849105522741", "12932741 1 18114190674619460815", "14325111 11 18410851105326826812", "14390081 3 18408878529795367237", "20711985 344 16611960661003469406", "21028194 46 18339643450972785092", "21040471 1 18338515369380779310", "23211744 41 18186522124193265907", "23552423 10 16414650245586959695", "23552449 11 18045488734066307250", "24536 1 17531259313613826711", "29004967 10 18261403208288298675", "3248919 1 17346881143515777310", "5084963 1 17917705807878949980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15966, 10, -2 }, { 398, 10, -2 }, { 152, 10, -2 }, { 91, 10, -2 }, { 59, 10, -2 }, { 5, 10, -1 }, { 19, 10, -2 }, { -171, 10, -2 }, { -9, 10, -2 }, { -9, 10, -1 }, { -12, 10, -2 }, { 5, 10, -1 }, { -3, 10, -2 }, { 38, 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 { 279978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1056, 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 { 1, 22, 13, 23, 31, 15, 28, 35, 8, 24, 12, 29, 30, 16, 34, 20, 21, 18, 10, 32, 37, 14, 9, 27, 33, 4, 11, 6, 36, 5, 2, 26, 17, 7, 25, 19, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.99", "24 0.36", "25 0.36", "4 0.27" } }, { 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 { 3, 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 { "4", "1 1 cation", "1 1 donor", "1 6 hydrophobe", "1 8 hydrophobe" } } }, count { heavy-atom 8, 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 } } }