PC-Compounds ::= { { id { id cid 25252441 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 15, 13, 41, 20, 42, 18, 6, 18, 37, 19, 9, 11, 19, 9, 12, 27, 13, 16, 18, 14, 29, 14, 28, 17, 30, 22, 23, 21, 31, 20, 32, 33, 21, 34, 24, 35, 25, 36, 26, 38, 26, 39, 40 }, order { single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 19, rtop 7, rbottom 33, parity same, type planar } }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -4736, 10, -3 }, { 39549, 10, -4 }, { 7924, 10, -3 }, { 18343, 10, -4 }, { 1629, 10, -3 }, { 2802, 10, -4 }, { -17589, 10, -4 }, { -39495, 10, -4 }, { -25648, 10, -4 }, { 38107, 10, -4 }, { -23377, 10, -4 }, { -45283, 10, -4 }, { 45576, 10, -4 }, { -37223, 10, -4 }, { -44696, 10, -4 }, { 4446, 10, -3 }, { 594, 10, -2 }, { 23372, 10, -4 }, { -3151, 10, -4 }, { 65752, 10, -4 }, { 58281, 10, -4 }, { -42281, 10, -4 }, { -44424, 10, -4 }, { -39591, 10, -4 }, { -41735, 10, -4 }, { -39319, 10, -4 }, { -21123, 10, -4 }, { -56063, 10, -4 }, { -17231, 10, -4 }, { -41731, 10, -4 }, { 39044, 10, -4 }, { 65168, 10, -4 }, { 2694, 10, -4 }, { 63187, 10, -4 }, { -42647, 10, -4 }, { -46293, 10, -4 }, { 20529, 10, -4 }, { -37758, 10, -4 }, { -41523, 10, -4 }, { -37235, 10, -4 }, { 29899, 10, -4 }, { 82792, 10, -4 } }, y { { 2506, 10, -4 }, { -24936, 10, -4 }, { 1424, 10, -4 }, { -12828, 10, -4 }, { 9108, 10, -4 }, { 8894, 10, -4 }, { 21604, 10, -4 }, { 12722, 10, -4 }, { 11128, 10, -4 }, { -1496, 10, -4 }, { 33673, 10, -4 }, { 24792, 10, -4 }, { -12826, 10, -4 }, { 35267, 10, -4 }, { -10191, 10, -4 }, { 10813, 10, -4 }, { -11845, 10, -4 }, { -2323, 10, -4 }, { 19939, 10, -4 }, { 466, 10, -4 }, { 11795, 10, -4 }, { -12101, 10, -4 }, { -21071, 10, -4 }, { -24888, 10, -4 }, { -33859, 10, -4 }, { -35766, 10, -4 }, { 1807, 10, -4 }, { 26092, 10, -4 }, { 41927, 10, -4 }, { 44663, 10, -4 }, { 19804, 10, -4 }, { -2071, 10, -3 }, { 28598, 10, -4 }, { 21397, 10, -4 }, { -384, 10, -3 }, { -1964, 10, -3 }, { 17555, 10, -4 }, { -26384, 10, -4 }, { -42331, 10, -4 }, { -45724, 10, -4 }, { -24051, 10, -4 }, { -7356, 10, -4 } }, z { { -8003, 10, -4 }, { 2996, 10, -4 }, { 2833, 10, -4 }, { -7528, 10, -4 }, { -417, 10, -4 }, { -161, 10, -3 }, { 1349, 10, -4 }, { -3647, 10, -4 }, { -3111, 10, -4 }, { -1891, 10, -4 }, { 5274, 10, -4 }, { 277, 10, -4 }, { 1337, 10, -4 }, { 4737, 10, -4 }, { -3155, 10, -4 }, { -3528, 10, -4 }, { 2928, 10, -4 }, { -3622, 10, -4 }, { 1925, 10, -4 }, { 129, 10, -3 }, { -1938, 10, -4 }, { 10451, 10, -4 }, { -11881, 10, -4 }, { 1533, 10, -3 }, { -7, 10, -1 }, { 6606, 10, -4 }, { -6409, 10, -4 }, { -116, 10, -4 }, { 8775, 10, -4 }, { 7794, 10, -4 }, { -6322, 10, -4 }, { 5447, 10, -4 }, { 5556, 10, -4 }, { -3288, 10, -4 }, { 17502, 10, -4 }, { -22488, 10, -4 }, { 3275, 10, -4 }, { 2593, 10, -3 }, { -13793, 10, -4 }, { 10407, 10, -4 }, { 2567, 10, -4 }, { 5044, 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 "0181525900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844133, 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 { 45678, 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 { "10391435 84 18336816585208626632", "10462674 296 17552349295371600102", "10483366 6 18271225189959641359", "10595046 47 18409729556575497268", "10816530 145 18130232540901403513", "11135609 187 18120365464162332861", "11135609 99 18266458703679130574", "11227688 84 17838325638705252085", "11273773 118 12823308879211446408", "12616971 3 17095819745135629780", "12821665 9 18335988661606565212", "13631057 29 18411134766352135843", "14168556 18 18196647617928182576", "14429380 30 18122344842051888839", "14461889 52 18271233981409256954", "14659021 117 18336820983386909363", "14844126 61 18411140247331844475", "14866123 147 18411986867465031387", "15250474 111 18262507092451816930", "15803439 3 17682361834461563653", "17844677 252 18412267259155454516", "18927931 339 18341336656051317375", "21236236 1 18410293605449436347", "2303208 19 17561093488461462580", "23428019 142 17385723633919761675", "23559900 14 18339913913886380033", "329604 57 18336832008109041588", "3383291 50 18411140239111668667", "395649 100 18260830419430173506", "4015057 19 17313959635304011388", "4073 2 18410296870167874304", "4403749 210 18272356590943960340", "44802255 64 17458615659199991301", "4616759 239 17988916730872059576", "5104073 3 18341611469628957600", "5309563 4 18123472949956874495", "6431902 208 18335984271722681643", "7495541 125 18130783478178683768", "9862886 166 18408321103196008986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50163, 10, -2 }, { 1785, 10, -2 }, { 434, 10, -2 }, { 93, 10, -2 }, { 3014, 10, -2 }, { 21, 10, -2 }, { -9, 10, -2 }, { 537, 10, -2 }, { -51, 10, -2 }, { -863, 10, -2 }, { -69, 10, -2 }, { -105, 10, -2 }, { 48, 10, -2 }, { -29, 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 { 1094939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2703, 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 { 1, 68, 51, 43, 90, 57, 63, 30, 78, 6, 88, 92, 81, 36, 105, 22, 54, 21, 86, 35, 64, 80, 32, 98, 39, 79, 95, 69, 66, 12, 75, 58, 59, 31, 100, 61, 13, 70, 48, 89, 2, 74, 47, 62, 77, 38, 3, 65, 93, 97, 76, 28, 40, 60, 56, 96, 44, 10, 87, 46, 99, 25, 91, 102, 73, 11, 55, 104, 27, 23, 5, 45, 72, 42, 37, 50, 26, 67, 49, 7, 8, 71, 101, 83, 4, 85, 82, 34, 14, 41, 52, 19, 17, 84, 9, 20, 24, 53, 18, 94, 29, 15, 103, 33, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.17", "10 0.09", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.54", "19 0.3", "2 -0.53", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.45", "42 0.45", "5 -0.37", "6 -0.51", "7 0.09", "8 0.08", "9 -0.15" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 10 13 16 17 20 21 rings", "6 15 22 23 24 25 26 rings", "6 7 8 9 11 12 14 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } } }