PC-Compounds ::= { { id { id cid 70630832 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 13, 13, 14, 14 }, aid2 { 12, 28, 12, 4, 6, 15, 16, 7, 8, 9, 10, 11, 12, 17, 18, 9, 19, 10, 20, 21, 22, 13, 23, 24, 14, 25, 26, 27 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -48203, 10, -4 }, { -47713, 10, -4 }, { -19893, 10, -4 }, { -5014, 10, -4 }, { 22818, 10, -4 }, { -26804, 10, -4 }, { 2419, 10, -4 }, { 1469, 10, -4 }, { 16334, 10, -4 }, { 15384, 10, -4 }, { 37697, 10, -4 }, { -41838, 10, -4 }, { 42802, 10, -4 }, { 50543, 10, -4 }, { -22895, 10, -4 }, { -23549, 10, -4 }, { -24048, 10, -4 }, { -23713, 10, -4 }, { -2516, 10, -4 }, { -4211, 10, -4 }, { 22008, 10, -4 }, { 20309, 10, -4 }, { 41362, 10, -4 }, { 42022, 10, -4 }, { 401, 10, -2 }, { 53942, 10, -4 }, { 53594, 10, -4 }, { -57952, 10, -4 } }, y { { 16167, 10, -4 }, { -5305, 10, -4 }, { -6919, 10, -4 }, { -6383, 10, -4 }, { -5325, 10, -4 }, { 5951, 10, -4 }, { -1768, 10, -4 }, { -10469, 10, -4 }, { -1239, 10, -4 }, { -9939, 10, -4 }, { -4751, 10, -4 }, { 4771, 10, -4 }, { 8401, 10, -4 }, { 16807, 10, -4 }, { -9187, 10, -4 }, { -1543, 10, -3 }, { 8161, 10, -4 }, { 14354, 10, -4 }, { 1471, 10, -4 }, { -14057, 10, -4 }, { 2395, 10, -4 }, { -13133, 10, -4 }, { -12772, 10, -4 }, { -692, 10, -3 }, { 11076, 10, -4 }, { 26098, 10, -4 }, { 14601, 10, -4 }, { 15285, 10, -4 } }, z { { -4793, 10, -4 }, { 261, 10, -3 }, { 2832, 10, -4 }, { 1995, 10, -4 }, { 411, 10, -4 }, { -1829, 10, -4 }, { 12859, 10, -4 }, { -9661, 10, -4 }, { 12067, 10, -4 }, { -10452, 10, -4 }, { -432, 10, -4 }, { -1122, 10, -4 }, { -5722, 10, -4 }, { 1236, 10, -4 }, { 13154, 10, -4 }, { -3075, 10, -4 }, { -12203, 10, -4 }, { 4491, 10, -4 }, { 21985, 10, -4 }, { -18204, 10, -4 }, { 20595, 10, -4 }, { -19599, 10, -4 }, { -6972, 10, -4 }, { 9426, 10, -4 }, { -15909, 10, -4 }, { -3206, 10, -4 }, { 11404, 10, -4 }, { -4158, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BDB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 241817, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11128504 68 15841554106576634712", "11132069 177 15430037664470678139", "11287383 113 18411141358926650611", "12251169 10 14057004931373085418", "12616999 72 17418375766273355110", "12670543 26 16845023329262867212", "12670546 177 16702301295296937924", "13288520 33 10591773081837011272", "13675066 3 16225766294044714979", "13760787 5 17346612854384291682", "14178000 29 12247680487164029624", "14252887 29 14273732915514422136", "14576447 43 15267050433240816397", "14911166 2 16630529557223337338", "14943859 89 18407760343538862538", "14993402 34 15626504999286275902", "15209294 21 17167859776972785768", "17834072 8 13110968596022542041", "19026448 4 18261685830422587378", "20645477 56 18260832626404910622", "20645477 70 17703519791774510390", "20871999 31 17631725114132921454", "21119208 17 14476958986823624879", "21501925 9 12901541334587409710", "21637258 2 10951774028137148084", "22713019 99 14261355769129176340", "22854114 59 16153425043175958686", "231179 274 18412546517986770248", "23402539 116 18335414664785794327", "23402655 69 17346315951990340985", "23557571 272 18337122266283413735", "23559900 14 18269839714138870670", "26918003 58 11025792106919845181", "2748010 2 16413492662091866162", "2838139 119 18338792425016289708", "2916195 48 18259982707958717825", "3060560 45 16056873616064067668", "3071541 37 17704077261560457022", "33382 64 10519992577466894908", "3759504 43 18272088348408561382", "4047638 21 18186804673428687106", "42 15 9007061266042320640", "465052 167 11097857372038694680", "4990 188 15051735291639924380", "5104073 3 17530965727146093465", "57096353 35 16559035960672942658", "76465 3 13038643803721983540", "81539 233 18131071498158130462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 1026, 10, -2 }, { 133, 10, -2 }, { 104, 10, -2 }, { 378, 10, -2 }, { 38, 10, -2 }, { -15, 10, -2 }, { 566, 10, -2 }, { 138, 10, -2 }, { -39, 10, -2 }, { 26, 10, -2 }, { -27, 10, -2 }, { -11, 10, -2 }, { 36, 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 { 56148, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1599, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 11, 19, 29, 10, 34, 35, 5, 17, 2, 14, 27, 36, 16, 12, 15, 7, 4, 25, 37, 28, 13, 8, 33, 20, 3, 6, 21, 38, 22, 18, 30, 26, 32, 23, 9, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 -0.15", "11 0.28", "12 0.66", "13 -0.29", "14 -0.3", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 0.14", "4 -0.14", "5 -0.14", "6 0.06", "7 -0.15", "8 -0.15", "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 { 5, 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 14 hydrophobe", "1 2 acceptor", "3 1 2 12 anion", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 1 } } }