PC-Compounds ::= { { id { id cid 5283344 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 6, 25, 11, 4, 5, 12, 13, 6, 14, 15, 7, 16, 17, 9, 18, 8, 19, 20, 21, 22, 23, 10, 24, 11, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 9, below 18, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 24, right 10, rtop 26, rbottom 11, parity opposite, 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 }, conformers { { x { { -13479, 10, -4 }, { -38459, 10, -4 }, { 13321, 10, -4 }, { 6404, 10, -4 }, { 28115, 10, -4 }, { -8329, 10, -4 }, { 35084, 10, -4 }, { 49525, 10, -4 }, { -16647, 10, -4 }, { -23844, 10, -4 }, { -31691, 10, -4 }, { 8232, 10, -4 }, { 12466, 10, -4 }, { 7202, 10, -4 }, { 1175, 10, -3 }, { 33329, 10, -4 }, { 28923, 10, -4 }, { -9059, 10, -4 }, { 34827, 10, -4 }, { 29738, 10, -4 }, { 55229, 10, -4 }, { 5007, 10, -3 }, { 54338, 10, -4 }, { -16687, 10, -4 }, { -835, 10, -3 }, { -24132, 10, -4 }, { -31139, 10, -4 } }, y { { -28021, 10, -4 }, { 22873, 10, -4 }, { -1624, 10, -4 }, { -14761, 10, -4 }, { -1225, 10, -4 }, { -15249, 10, -4 }, { 11807, 10, -4 }, { 12027, 10, -4 }, { -4615, 10, -4 }, { 4367, 10, -4 }, { 14421, 10, -4 }, { 6802, 10, -4 }, { -83, 10, -4 }, { -16409, 10, -4 }, { -2316, 10, -3 }, { -9661, 10, -4 }, { -2646, 10, -4 }, { -14539, 10, -4 }, { 13015, 10, -4 }, { 20332, 10, -4 }, { 3772, 10, -4 }, { 11187, 10, -4 }, { 21411, 10, -4 }, { -4514, 10, -4 }, { -34788, 10, -4 }, { 4606, 10, -4 }, { 13916, 10, -4 } }, z { { -719, 10, -4 }, { 162, 10, -3 }, { 2581, 10, -4 }, { -118, 10, -3 }, { -1373, 10, -4 }, { 3082, 10, -4 }, { 2555, 10, -4 }, { -2221, 10, -4 }, { -3534, 10, -4 }, { 3301, 10, -4 }, { -4112, 10, -4 }, { -2245, 10, -4 }, { 13408, 10, -4 }, { -1201, 10, -3 }, { 3447, 10, -4 }, { 3318, 10, -4 }, { -12223, 10, -4 }, { 14, 10, -1 }, { 13445, 10, -4 }, { -1791, 10, -4 }, { 2157, 10, -4 }, { -13121, 10, -4 }, { 705, 10, -4 }, { -14411, 10, -4 }, { 4021, 10, -4 }, { 14127, 10, -4 }, { -15115, 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 "00509E1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 34945, 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 { 25372, 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 { "10149128 76 18411699842251175551", "122479 349 18333735710350695800", "12500047 106 18341047501831200146", "13618510 140 18339922606540984185", "14123255 52 18409728426350271337", "14123260 362 18334863856794706524", "15501527 16 18411423933979673360", "15775835 57 18334856095514456888", "1741750 31 18412261735653146298", "177051 138 9439400229300923072", "17834072 32 18410013247349546956", "18342897 96 18343576348120144903", "20645477 56 18341902938767452274", "20645477 70 16988581091056045550", "20671657 1 18121218684182906959", "21426921 1 18267304429245374622", "21499 59 18338508630677338309", "21524375 3 18337944602381449651", "22182937 141 18341620351283741281", "22926399 65 18413389860685623896", "23402539 116 18268421524532798231", "23403322 49 10087642589259533572", "23500284 214 18408889529053449617", "23557571 272 18199479920709182462", "27216 239 18260553367568157897", "59345606 38 18335697213641771349", "6430166 295 18409726258061563536", "8199 26 18410856538328951144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 806, 10, -2 }, { 244, 10, -2 }, { 67, 10, -2 }, { 673, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { -702, 10, -2 }, { 35, 10, -2 }, { -228, 10, -2 }, { 2, 10, -2 }, { -1, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 392313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1364, 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, 48, 153, 115, 177, 71, 178, 8, 147, 117, 141, 180, 154, 172, 24, 75, 14, 23, 148, 170, 145, 32, 127, 166, 51, 149, 44, 35, 126, 163, 118, 77, 123, 83, 146, 136, 169, 98, 73, 176, 69, 33, 179, 79, 7, 88, 144, 128, 37, 173, 67, 156, 167, 132, 122, 119, 175, 100, 120, 121, 139, 19, 158, 135, 78, 42, 171, 28, 52, 157, 164, 150, 82, 168, 104, 68, 65, 113, 130, 45, 138, 15, 46, 129, 53, 64, 152, 92, 2, 161, 49, 137, 110, 89, 160, 131, 86, 155, 43, 26, 116, 38, 40, 162, 18, 10, 13, 76, 151, 93, 81, 133, 165, 47, 50, 74, 103, 143, 58, 16, 108, 34, 84, 125, 114, 106, 20, 91, 159, 111, 30, 29, 6, 41, 140, 63, 61, 70, 174, 54, 72, 25, 87, 66, 21, 94, 59, 134, 101, 22, 112, 4, 102, 5, 39, 56, 107, 124, 9, 142, 90, 31, 97, 85, 95, 17, 27, 12, 36, 99, 96, 109, 60, 62, 3, 11, 105, 80, 57, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.68", "10 -0.14", "11 0.5", "2 -0.57", "24 0.15", "25 0.4", "26 0.15", "27 0.06", "6 0.42", "9 -0.29" } }, { 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 { 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 8 hydrophobe", "4 3 4 5 7 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }