PC-Compound ::= { id { id cid 69233354 }, 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 { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18 }, aid2 { 5, 9, 11, 16, 36, 16, 6, 16, 19, 13, 20, 21, 10, 11, 22, 23, 11, 12, 14, 12, 15, 18, 24, 25, 26, 27, 28, 29, 17, 30, 17, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 16, below 19, parity any, type tetrahedral } }, 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 { { -19751, 10, -4 }, { 39347, 10, -4 }, { -27986, 10, -4 }, { -22559, 10, -4 }, { -23813, 10, -4 }, { -37156, 10, -4 }, { 28044, 10, -4 }, { 16112, 10, -4 }, { -7819, 10, -4 }, { 41754, 10, -4 }, { 28416, 10, -4 }, { 3982, 10, -4 }, { -48562, 10, -4 }, { 1644, 10, -3 }, { -7491, 10, -4 }, { -24521, 10, -4 }, { 4639, 10, -4 }, { 40923, 10, -4 }, { -16459, 10, -4 }, { -35959, 10, -4 }, { -40038, 10, -4 }, { 24052, 10, -4 }, { 21345, 10, -4 }, { 45892, 10, -4 }, { 4873, 10, -3 }, { 3427, 10, -4 }, { -57693, 10, -4 }, { -46255, 10, -4 }, { -50678, 10, -4 }, { 25759, 10, -4 }, { -16655, 10, -4 }, { 4891, 10, -4 }, { 37158, 10, -4 }, { 34271, 10, -4 }, { 50831, 10, -4 }, { -28636, 10, -4 } }, y { { -5611, 10, -4 }, { -9255, 10, -4 }, { 26906, 10, -4 }, { 1998, 10, -3 }, { 3782, 10, -4 }, { -657, 10, -4 }, { 118, 10, -2 }, { -11221, 10, -4 }, { -1204, 10, -3 }, { 18367, 10, -4 }, { -3549, 10, -4 }, { -468, 10, -3 }, { -1247, 10, -4 }, { -25125, 10, -4 }, { -25943, 10, -4 }, { 17515, 10, -4 }, { -32485, 10, -4 }, { 33462, 10, -4 }, { 44, 10, -2 }, { -10667, 10, -4 }, { 6072, 10, -4 }, { 14341, 10, -4 }, { 157, 10, -2 }, { 15963, 10, -4 }, { 14336, 10, -4 }, { 6111, 10, -4 }, { -4808, 10, -4 }, { -8108, 10, -4 }, { 8619, 10, -4 }, { -30458, 10, -4 }, { -31724, 10, -4 }, { -4331, 10, -3 }, { 36167, 10, -4 }, { 37835, 10, -4 }, { 37951, 10, -4 }, { 35844, 10, -4 } }, z { { 5401, 10, -4 }, { -2997, 10, -4 }, { -7258, 10, -4 }, { 13717, 10, -4 }, { -4427, 10, -4 }, { -10444, 10, -4 }, { 148, 10, -4 }, { 54, 10, -4 }, { 3281, 10, -4 }, { -1476, 10, -4 }, { -106, 10, -3 }, { 2214, 10, -4 }, { -341, 10, -4 }, { -1039, 10, -4 }, { 2187, 10, -4 }, { 1903, 10, -4 }, { 31, 10, -4 }, { 108, 10, -4 }, { -1257, 10, -3 }, { -14768, 10, -4 }, { -18604, 10, -4 }, { 10035, 10, -4 }, { -7602, 10, -4 }, { -11341, 10, -4 }, { 5961, 10, -4 }, { 3234, 10, -4 }, { -5219, 10, -4 }, { 7868, 10, -4 }, { 3891, 10, -4 }, { -2721, 10, -4 }, { 3004, 10, -4 }, { -82, 10, -3 }, { 10025, 10, -4 }, { -7406, 10, -4 }, { -1102, 10, -4 }, { -3269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04206ACA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 405425, 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 { 4066, 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 { "10498660 4 18337391668138528636", "10608611 8 18191024491565968407", "11370993 70 18409160047874880996", "12173636 292 18337673143395054806", "12403260 363 18339068320423839482", "13583140 156 17458060482477986176", "14123250 116 18059588974286755849", "14250199 8 18196086651669091319", "14466204 15 18264479582500480098", "14508225 48 16974763820203360398", "14787075 74 18339917242654254839", "14790565 3 18341901783849069961", "1741750 31 18339081622285416010", "17834072 32 18193276514786823644", "18186145 218 18127415553138803662", "19930381 70 18409164390044833533", "20510252 161 18195251237380113778", "20645477 56 18263929998100057758", "20671657 1 18336547110402533694", "21524375 3 18334014964972291242", "22749437 52 18409447011888419636", "22959321 54 18410009957171892001", "23227448 37 18122907804731281108", "23557571 272 17980773941109262774", "23559900 14 18193548978758675507", "238 59 17757233073500010668", "3071541 12 18267308629818484962", "474 4 18338235955635053345", "58051976 378 18341607088509334991", "5939293 188 17976814290394663098", "6333272 397 18409445894943370794", "633830 44 18272092669118735159", "7808743 9 18048596212342176504", "7832392 63 17691968163735611267", "84936 182 18271239426715774496", "9981440 41 18336538412866562434" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 827, 10, -2 }, { 382, 10, -2 }, { 81, 10, -2 }, { 77, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { -663, 10, -2 }, { 108, 10, -2 }, { 203, 10, -2 }, { -11, 10, -2 }, { -49, 10, -2 }, { -22, 10, -2 }, { 6, 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 { 704736, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2021, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 33, 24, 25, 75, 72, 78, 34, 40, 65, 37, 67, 22, 69, 16, 58, 26, 39, 73, 17, 29, 62, 38, 4, 7, 35, 53, 76, 28, 82, 11, 43, 30, 52, 61, 19, 56, 13, 70, 51, 71, 57, 10, 2, 63, 27, 74, 49, 20, 6, 3, 41, 59, 42, 77, 36, 80, 18, 5, 60, 14, 66, 15, 32, 21, 79, 46, 54, 44, 23, 81, 12, 47, 55, 48, 31, 64, 68, 8, 9, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.36", "11 0.42", "12 -0.15", "14 -0.15", "15 -0.15", "16 0.66", "17 -0.15", "2 -0.57", "26 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "36 0.5", "4 -0.57", "5 0.34", "7 0.06", "8 0.09", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 13 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 16 anion", "6 8 9 12 14 15 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }