PC-Compounds ::= { { id { id cid 28778282 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 10, 14, 16, 15, 32, 13, 15, 9, 13, 23, 8, 10, 11, 9, 15, 12, 20, 21, 22, 24, 25, 26, 14, 17, 18, 19, 18, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 17443, 10, -4 }, { -29047, 10, -4 }, { 638, 10, -3 }, { -10125, 10, -4 }, { 25167, 10, -4 }, { -2592, 10, -4 }, { 33982, 10, -4 }, { 20965, 10, -4 }, { 11049, 10, -4 }, { 33522, 10, -4 }, { 46578, 10, -4 }, { 44723, 10, -4 }, { -12354, 10, -4 }, { -26546, 10, -4 }, { 18093, 10, -4 }, { -42562, 10, -4 }, { -38314, 10, -4 }, { -48715, 10, -4 }, { -47646, 10, -4 }, { 48088, 10, -4 }, { 5536, 10, -3 }, { 46304, 10, -4 }, { -611, 10, -3 }, { 51536, 10, -4 }, { 41373, 10, -4 }, { 50412, 10, -4 }, { -39327, 10, -4 }, { -59361, 10, -4 }, { -44069, 10, -4 }, { -44266, 10, -4 }, { -58588, 10, -4 }, { 46, 10, -2 } }, y { { -18873, 10, -4 }, { 5626, 10, -4 }, { 23793, 10, -4 }, { -24207, 10, -4 }, { 29555, 10, -4 }, { -1873, 10, -4 }, { 785, 10, -4 }, { 6575, 10, -4 }, { -2988, 10, -4 }, { -12983, 10, -4 }, { 8638, 10, -4 }, { -22659, 10, -4 }, { -12151, 10, -4 }, { -773, 10, -3 }, { 20705, 10, -4 }, { 705, 10, -3 }, { -1485, 10, -3 }, { -5252, 10, -4 }, { 20839, 10, -4 }, { 13298, 10, -4 }, { 2466, 10, -4 }, { 16525, 10, -4 }, { 7674, 10, -4 }, { -20644, 10, -4 }, { -3304, 10, -3 }, { -2188, 10, -3 }, { -25609, 10, -4 }, { -7101, 10, -4 }, { 26282, 10, -4 }, { 26155, 10, -4 }, { 21019, 10, -4 }, { 3344, 10, -3 } }, z { { -207, 10, -4 }, { 108, 10, -4 }, { -6309, 10, -4 }, { 306, 10, -4 }, { 5115, 10, -4 }, { -189, 10, -4 }, { -43, 10, -4 }, { -58, 10, -4 }, { -145, 10, -4 }, { -119, 10, -4 }, { 44, 10, -4 }, { -13, 10, -3 }, { 31, 10, -4 }, { 192, 10, -4 }, { 9, 10, -4 }, { 278, 10, -4 }, { 414, 10, -4 }, { 468, 10, -4 }, { 236, 10, -4 }, { 9837, 10, -4 }, { -2091, 10, -4 }, { -755, 10, -3 }, { -243, 10, -4 }, { 8205, 10, -4 }, { 843, 10, -4 }, { -9456, 10, -4 }, { 521, 10, -4 }, { 629, 10, -4 }, { 9031, 10, -4 }, { -8713, 10, -4 }, { 356, 10, -4 }, { -6152, 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 "01B71F2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 346749, 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 { 40655, 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 { "10608611 8 18338234972324854299", "1100329 8 16678934113179050147", "11471102 20 18410572890235750430", "116883 192 18198067967485508582", "11961588 58 12030926132714793322", "12107183 9 18051413963926919915", "12403260 363 18413101780175747559", "13140716 1 18121771992498757736", "14178342 30 17978495765885614418", "14341114 176 18408612461288178115", "14466204 15 18265327300900219433", "14790565 3 18048602809528189276", "14866123 147 17188698546103244298", "15042514 8 17688584966958481346", "15196674 1 18410293588343472055", "15256400 18 18410855443217772677", "15442244 35 18411700971690294419", "15536298 74 18340768234077484385", "1601671 61 18410293627531129140", "17492 89 18339079418730751671", "18186145 218 17967526878946828555", "20645477 70 18342178834751041782", "20832881 197 18189054192520306298", "21065198 57 18409731789636776779", "21267235 1 18410865334358754267", "21279426 13 18265614277719493284", "21421861 104 17896024465662110178", "21452121 103 18342165692477442800", "21478907 32 17834115243510647730", "21709351 56 18342450418444093007", "221490 88 18336273451817876563", "22289505 5 18411980235165257156", "23402539 116 18270954648677279855", "23402655 69 18342737407773553047", "23558518 356 17683240631408822554", "23559900 14 18272086080844722170", "3004659 81 18115595842671130510", "3060560 45 17988651809042341446", "335352 9 18338517417695285311", "34934 24 18411978096598617086", "350125 39 18410859884725205035", "351380 180 18411134745272983743", "3545911 37 18340208582637840987", "4214541 1 18410856543056071323", "474 4 17823417274001293069", "5104073 3 18409730655580658739", "543358 83 18410860953881950296", "6443956 14 18339084774749583670", "7364860 26 18341050825940714970", "77779 3 18410013243122735667", "7832392 63 18340202020112468022", "84936 182 17913488214519625408", "9709674 26 18337676433192771299", "9971528 1 18342452621783238978", "9981440 41 17617934072945713144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3664, 10, -1 }, { 1051, 10, -2 }, { 288, 10, -2 }, { 62, 10, -2 }, { 629, 10, -2 }, { 107, 10, -2 }, { 0, 10, 0 }, { 28, 10, -2 }, { -23, 10, -2 }, { -134, 10, -2 }, { -5, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 14, 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 { 772452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2085, 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, 15, 21, 19, 17, 24, 13, 23, 16, 30, 2, 25, 5, 9, 18, 20, 7, 14, 6, 22, 10, 26, 3, 8, 27, 11, 4, 29, 12, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.18", "12 0.18", "13 0.71", "14 0.05", "15 0.81", "16 -0.04", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.28", "23 0.37", "27 0.15", "28 0.15", "3 -0.65", "32 0.5", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.09", "9 0.1" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 5 15 anion", "5 1 7 8 9 10 rings", "5 2 14 16 17 18 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }