PC-Compound ::= { id { id cid 3003157 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 24, 24, 25 }, aid2 { 20, 23, 23, 23, 12, 15, 13, 14, 13, 20, 31, 14, 20, 32, 11, 13, 14, 26, 12, 27, 28, 16, 17, 18, 18, 29, 19, 21, 30, 22, 23, 24, 33, 25, 34, 25, 35, 36 }, order { double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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, 33, 34, 35, 36 }, conformers { { x { { -30181, 10, -4 }, { 46257, 10, -4 }, { 31331, 10, -4 }, { 25338, 10, -4 }, { 13, 10, -4 }, { -22365, 10, -4 }, { -45354, 10, -4 }, { -26077, 10, -4 }, { -37442, 10, -4 }, { -31535, 10, -4 }, { -19809, 10, -4 }, { -9697, 10, -4 }, { -26374, 10, -4 }, { -38869, 10, -4 }, { 7914, 10, -4 }, { -846, 10, -3 }, { 19145, 10, -4 }, { 3128, 10, -4 }, { 31541, 10, -4 }, { -31203, 10, -4 }, { 17655, 10, -4 }, { 42301, 10, -4 }, { 33597, 10, -4 }, { 28412, 10, -4 }, { 40736, 10, -4 }, { -38707, 10, -4 }, { -14876, 10, -4 }, { -23371, 10, -4 }, { -14916, 10, -4 }, { 742, 10, -3 }, { -21993, 10, -4 }, { -4173, 10, -3 }, { 8117, 10, -4 }, { 51992, 10, -4 }, { 27195, 10, -4 }, { 49111, 10, -4 } }, y { { 29622, 10, -4 }, { -17432, 10, -4 }, { -19848, 10, -4 }, { -19988, 10, -4 }, { -5327, 10, -4 }, { 501, 10, -3 }, { -17006, 10, -4 }, { 15287, 10, -4 }, { 4408, 10, -4 }, { -8484, 10, -4 }, { -18141, 10, -4 }, { -12938, 10, -4 }, { 4427, 10, -4 }, { -7538, 10, -4 }, { -175, 10, -3 }, { -14454, 10, -4 }, { 6553, 10, -4 }, { -7111, 10, -4 }, { 1028, 10, -4 }, { 15773, 10, -4 }, { 20467, 10, -4 }, { 9308, 10, -4 }, { -13778, 10, -4 }, { 28747, 10, -4 }, { 23167, 10, -4 }, { -1258, 10, -3 }, { -19835, 10, -4 }, { -27933, 10, -4 }, { -20063, 10, -4 }, { -591, 10, -3 }, { 23854, 10, -4 }, { 4965, 10, -4 }, { 25001, 10, -4 }, { 5194, 10, -4 }, { 39538, 10, -4 }, { 29617, 10, -4 } }, z { { 14409, 10, -4 }, { -4304, 10, -4 }, { 11244, 10, -4 }, { -9659, 10, -4 }, { -4141, 10, -4 }, { -27863, 10, -4 }, { 7389, 10, -4 }, { -7682, 10, -4 }, { 974, 10, -3 }, { -10273, 10, -4 }, { -8657, 10, -4 }, { 1188, 10, -4 }, { -16233, 10, -4 }, { 2924, 10, -4 }, { 632, 10, -3 }, { 14567, 10, -4 }, { 2995, 10, -4 }, { 18047, 10, -4 }, { -429, 10, -4 }, { 5093, 10, -4 }, { 3173, 10, -4 }, { -3629, 10, -4 }, { -764, 10, -4 }, { -28, 10, -4 }, { -3429, 10, -4 }, { -17507, 10, -4 }, { -18313, 10, -4 }, { -5214, 10, -4 }, { 21169, 10, -4 }, { 27895, 10, -4 }, { -11312, 10, -4 }, { 18935, 10, -4 }, { 5787, 10, -4 }, { -6311, 10, -4 }, { 123, 10, -4 }, { -5922, 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 "002DD31500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 480237, 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 { 50788, 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 { "10498660 4 17241028960197290037", "116883 192 18055921996319235580", "12173636 292 18201997755018380495", "12788726 201 17203066117698336729", "13224815 77 17894905239443341821", "13464514 151 18334860532838100960", "13583140 156 18040707022632842691", "14251751 93 18268995293476936185", "14787075 74 17827919843469554379", "15163728 17 16590586576667451404", "15442244 35 18341051822373348624", "16752209 62 15625962935658874235", "17349148 13 18339631322323122248", "17492 89 18342745100065806919", "18186145 218 18114458981363546426", "18981168 100 16950831544637044910", "19930381 70 17622721342415167049", "20645477 70 18341338863991808166", "21864079 5 18343302552492302749", "221357 26 18410011048146410797", "23557571 272 17534633899441296018", "23598288 3 17846497011406940917", "460360 51 17677876964537704000", "469060 322 16515969289099604795", "474 4 17969785370245850980", "5281201 14 18409731768256639206", "543358 83 18411989027290099626", "5895379 119 18272084938510178360", "6287921 2 18043819898880191780", "633830 44 18335420123441138609", "7399639 24 17760651764710157962", "81228 2 17097510939958334315", "9709674 26 18336550520527250610", "9981440 41 17907005528511946336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46895, 10, -2 }, { 884, 10, -2 }, { 296, 10, -2 }, { 156, 10, -2 }, { 236, 10, -2 }, { 154, 10, -2 }, { -44, 10, -2 }, { 74, 10, -2 }, { -63, 10, -2 }, { 77, 10, -2 }, { 54, 10, -2 }, { -136, 10, -2 }, { -3, 10, -2 }, { -67, 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 { 1022385, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2591, 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, 9, 77, 46, 54, 70, 7, 68, 8, 65, 43, 33, 2, 76, 71, 17, 13, 31, 20, 30, 23, 15, 63, 59, 64, 18, 62, 26, 80, 66, 3, 50, 79, 82, 16, 60, 29, 25, 57, 56, 61, 32, 24, 52, 19, 53, 4, 78, 73, 22, 75, 67, 34, 21, 14, 51, 48, 55, 45, 49, 74, 83, 35, 12, 84, 85, 27, 41, 28, 40, 69, 38, 58, 44, 42, 6, 72, 47, 81, 37, 36, 11, 10, 5, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.38", "10 0.12", "11 0.18", "12 -0.04", "13 0.57", "14 0.57", "15 0.09", "16 -0.15", "17 0.05", "18 -0.15", "19 -0.14", "2 -0.34", "20 0.5", "21 -0.15", "22 -0.15", "23 1.16", "24 -0.15", "25 -0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.37", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.34", "5 -0.28", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 10 anion", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 5 12 15 16 18 rings", "6 17 19 21 22 24 25 rings", "6 8 9 10 13 14 20 rings" } } }, count { heavy-atom 25, 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 5 } }