PC-Compounds ::= { { id { id cid 11775758 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 9, 11, 12, 10, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 4, bottom 8, below 20, 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 }, conformers { { x { { 8984, 10, -4 }, { -15476, 10, -4 }, { -18431, 10, -4 }, { 2611, 10, -4 }, { -42693, 10, -4 }, { 32983, 10, -4 }, { 20063, 10, -4 }, { 7115, 10, -4 }, { 145, 10, -3 }, { -12962, 10, -4 }, { -21368, 10, -4 }, { -2488, 10, -4 }, { -35564, 10, -4 }, { 31903, 10, -4 }, { 43872, 10, -4 }, { 8604, 10, -4 }, { 2196, 10, -4 }, { -13108, 10, -4 }, { -22009, 10, -4 }, { -3261, 10, -4 }, { -35608, 10, -4 }, { -40838, 10, -4 }, { 20352, 10, -4 }, { -12748, 10, -4 }, { 6644, 10, -4 }, { -37912, 10, -4 }, { 53018, 10, -4 }, { 44134, 10, -4 }, { 43376, 10, -4 } }, y { { -20505, 10, -4 }, { 11642, 10, -4 }, { -24184, 10, -4 }, { 26326, 10, -4 }, { 1035, 10, -3 }, { -5228, 10, -4 }, { 4868, 10, -4 }, { 2828, 10, -4 }, { -10746, 10, -4 }, { -12436, 10, -4 }, { -319, 10, -4 }, { 14165, 10, -4 }, { -1192, 10, -4 }, { 636, 10, -4 }, { 3798, 10, -4 }, { 2704, 10, -4 }, { -12292, 10, -4 }, { -13738, 10, -4 }, { 516, 10, -4 }, { 15512, 10, -4 }, { -1469, 10, -4 }, { -10001, 10, -4 }, { 9036, 10, -4 }, { -31648, 10, -4 }, { 24394, 10, -4 }, { 18108, 10, -4 }, { 2581, 10, -4 }, { -3021, 10, -4 }, { 14119, 10, -4 } }, z { { 282, 10, -3 }, { 2698, 10, -4 }, { -4262, 10, -4 }, { 2774, 10, -4 }, { -985, 10, -4 }, { 11473, 10, -4 }, { -5048, 10, -4 }, { 1049, 10, -4 }, { -3026, 10, -4 }, { 1638, 10, -4 }, { -2437, 10, -4 }, { -2676, 10, -4 }, { 3072, 10, -4 }, { 737, 10, -4 }, { -7827, 10, -4 }, { 11931, 10, -4 }, { -13859, 10, -4 }, { 12528, 10, -4 }, { -13372, 10, -4 }, { -13529, 10, -4 }, { 1402, 10, -3 }, { -698, 10, -4 }, { -14312, 10, -4 }, { -17, 10, -2 }, { 114, 10, -2 }, { 2414, 10, -4 }, { -1958, 10, -4 }, { -1637, 10, -3 }, { -11414, 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 "00B3AF0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25896, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50801, 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 { "10130415 120 18334573568333997304", "11132069 177 18413102883670878872", "12382932 28 18412265029887930435", "13140716 1 18268151044645504297", "13380535 76 18412262818175231071", "14911166 2 18412543228036638005", "14993402 34 18411699893854112669", "15375462 189 18186516631225370202", "15669948 3 18410570721330026502", "15775835 57 18260550039073751358", "16945 1 18412822486456646333", "17846911 113 18341045242135161561", "18175812 5 17561083644021808372", "18511873 20 18334013916852051869", "193761 8 17834957851252264957", "20510252 161 18200314316743543928", "20511035 2 18124036998825253117", "20588541 1 18413111645245978607", "20645476 183 17750252450411454598", "21501502 16 18051695735187788789", "2334 1 17979353393408083469", "23402539 116 18273206487087349821", "23402655 69 18268414747775888837", "23463225 33 18334010579836568602", "23552423 10 17901948874060536917", "23559900 14 18343586266022609524", "2748010 2 18050843613686785813", "4072396 5 18263910065056688409", "528886 8 18411697694640959603", "53655031 270 18336826398855294690", "537710 114 18408325470998569725", "53812653 166 18342453733937071729", "53812653 8 18336830797028581628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 654, 10, -2 }, { 202, 10, -2 }, { 75, 10, -2 }, { 188, 10, -2 }, { 5, 10, -2 }, { -4, 10, -2 }, { -71, 10, -2 }, { 28, 10, -2 }, { -79, 10, -2 }, { -2, 10, -2 }, { 4, 10, -1 }, { 5, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 534249, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1568, 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, 16, 23, 21, 4, 30, 5, 20, 19, 15, 22, 6, 14, 18, 25, 29, 8, 27, 11, 26, 17, 9, 3, 28, 7, 10, 13, 12, 24, 2 } } } } }, 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 -0.34", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.34" } }, { 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 { 42, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }