PC-Compounds ::= { { id { id cid 445555 }, 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 { p, p, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 6, 8, 9, 12, 7, 10, 11, 13, 16, 17, 14, 28, 15, 29, 18, 19, 30, 31, 32, 33, 15, 16, 20, 17, 21, 18, 22, 19, 23, 24, 25, 26, 27 }, order { single, single, single, double, single, single, single, double, 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 14, above 4, top 15, bottom 16, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 17, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 18, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 19, bottom 15, below 23, parity counterclockwise, 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 { { 40496, 10, -4 }, { -42498, 10, -4 }, { 3623, 10, -4 }, { 3625, 10, -4 }, { -657, 10, -3 }, { 29569, 10, -4 }, { -31205, 10, -4 }, { 32559, 10, -4 }, { 50736, 10, -4 }, { -35364, 10, -4 }, { -42684, 10, -4 }, { 46875, 10, -4 }, { -55833, 10, -4 }, { 5694, 10, -4 }, { -7614, 10, -4 }, { 13358, 10, -4 }, { -953, 10, -3 }, { 23084, 10, -4 }, { -18322, 10, -4 }, { 11017, 10, -4 }, { -15925, 10, -4 }, { 18653, 10, -4 }, { -13529, 10, -4 }, { 17775, 10, -4 }, { 30532, 10, -4 }, { -13977, 10, -4 }, { -19074, 10, -4 }, { 12374, 10, -4 }, { -4818, 10, -4 }, { 36987, 10, -4 }, { 58917, 10, -4 }, { -40579, 10, -4 }, { -49472, 10, -4 } }, y { { 13628, 10, -4 }, { 10361, 10, -4 }, { -5462, 10, -4 }, { -36299, 10, -4 }, { -8598, 10, -4 }, { 329, 10, -3 }, { -105, 10, -3 }, { 21114, 10, -4 }, { 3899, 10, -4 }, { 21134, 10, -4 }, { 17843, 10, -4 }, { 2268, 10, -3 }, { 5323, 10, -4 }, { -2418, 10, -3 }, { -17334, 10, -4 }, { -14237, 10, -4 }, { -9413, 10, -4 }, { -5609, 10, -4 }, { 2908, 10, -4 }, { -26685, 10, -4 }, { -24245, 10, -4 }, { -19177, 10, -4 }, { -16101, 10, -4 }, { 297, 10, -4 }, { -11901, 10, -4 }, { 10222, 10, -4 }, { 7797, 10, -4 }, { -40177, 10, -4 }, { -14084, 10, -4 }, { 2845, 10, -3 }, { 7722, 10, -4 }, { 2878, 10, -3 }, { 24723, 10, -4 } }, z { { 234, 10, -4 }, { -641, 10, -4 }, { 11213, 10, -4 }, { 3724, 10, -4 }, { -1707, 10, -3 }, { 6223, 10, -4 }, { 1395, 10, -4 }, { -11702, 10, -4 }, { -7639, 10, -4 }, { -10367, 10, -4 }, { 13693, 10, -4 }, { 10363, 10, -4 }, { -5336, 10, -4 }, { -3504, 10, -4 }, { -59, 10, -2 }, { 5219, 10, -4 }, { 6978, 10, -4 }, { -2699, 10, -4 }, { 5818, 10, -4 }, { -12737, 10, -4 }, { -763, 10, -3 }, { 13448, 10, -4 }, { 1471, 10, -3 }, { -10226, 10, -4 }, { -7668, 10, -4 }, { -1083, 10, -4 }, { 15592, 10, -4 }, { 5452, 10, -4 }, { -24905, 10, -4 }, { -16476, 10, -4 }, { -1147, 10, -3 }, { -13613, 10, -4 }, { 15368, 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 "0006CC7300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -252081, 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 { 71127, 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 { "11796584 16 11815894531363518461", "12173636 292 18267302230311887462", "122479 349 18188494687098526890", "12596602 18 14635164437847967204", "12633257 1 16008745853170214656", "12824470 246 10879730757635427406", "13955234 65 18192153698629856203", "14123255 52 18411134757825524288", "14142880 1 18044365261037383638", "14252887 29 11169911684869177968", "15342168 16 18187929520773091548", "15534591 1 18339921622988185678", "1741750 31 18339923826543545226", "17834072 32 18339927112167341128", "18785283 64 18188489056460296394", "193927 3 10087641532734326604", "19784866 34 18342739602617866625", "20291156 8 9151178640436027648", "20645477 56 18198628933237833792", "21250096 35 9727637193637217285", "21499 59 18412542098370659059", "21524375 3 18413670214296075002", "2255824 54 18053946147922891747", "22620623 9 16414338156347490871", "23227448 37 18196652019441342740", "23559900 14 18049996697929362619", "2838139 119 18412820274596507356", "351380 3 9439407934098147577", "394222 165 18341046307319408275", "4028521 119 18130791200202593848", "43658 37 18341890809647946096", "474 4 18335424556042625313", "633830 44 18130512920591711703", "81539 233 18409729517435559859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33415, 10, -2 }, { 998, 10, -2 }, { 294, 10, -2 }, { 115, 10, -2 }, { 197, 10, -2 }, { 138, 10, -2 }, { -12, 10, -2 }, { -999, 10, -2 }, { -46, 10, -2 }, { -105, 10, -2 }, { 2, 10, -2 }, { 11, 10, -2 }, { -25, 10, -2 }, { -3, 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 { 640629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 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 { 2, 66, 32, 44, 25, 51, 21, 6, 33, 67, 68, 45, 4, 55, 7, 65, 3, 43, 23, 58, 22, 63, 70, 18, 50, 38, 9, 11, 40, 61, 16, 24, 69, 64, 48, 17, 15, 10, 56, 42, 62, 19, 1, 36, 41, 29, 53, 14, 46, 20, 60, 52, 31, 28, 57, 26, 39, 12, 49, 34, 13, 54, 27, 30, 59, 47, 5, 8, 37, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.51", "10 -0.77", "11 -0.77", "12 -0.7", "13 -0.7", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "28 0.4", "29 0.4", "3 -0.56", "30 0.5", "31 0.5", "32 0.5", "33 0.5", "4 -0.68", "5 -0.68", "6 -0.55", "7 -0.55", "8 -0.77", "9 -0.77" } }, { 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 { 7, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 12 anion", "4 2 10 11 13 anion", "5 3 14 15 16 17 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }