PC-Compounds ::= { { id { id cid 69360714 }, 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, 43 }, element { s, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 8, 12, 10, 17, 7, 11, 27, 10, 13, 29, 17, 42, 43, 8, 10, 25, 9, 26, 15, 16, 14, 17, 28, 13, 18, 19, 30, 31, 32, 20, 33, 21, 34, 22, 35, 23, 36, 24, 37, 24, 38, 23, 39, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 14, bottom 17, below 28, parity clockwise, 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, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -4617, 10, -4 }, { 4265, 10, -4 }, { 4046, 10, -4 }, { 10626, 10, -4 }, { -15898, 10, -4 }, { -13148, 10, -4 }, { 894, 10, -4 }, { 6064, 10, -4 }, { 20518, 10, -4 }, { -3099, 10, -4 }, { 3843, 10, -4 }, { -20955, 10, -4 }, { -24852, 10, -4 }, { 13462, 10, -4 }, { 30884, 10, -4 }, { 23373, 10, -4 }, { -1424, 10, -4 }, { -30786, 10, -4 }, { -38488, 10, -4 }, { 44109, 10, -4 }, { 36596, 10, -4 }, { -44256, 10, -4 }, { -48122, 10, -4 }, { 46964, 10, -4 }, { -8057, 10, -4 }, { 5664, 10, -4 }, { 17323, 10, -4 }, { -4469, 10, -4 }, { -19621, 10, -4 }, { 22038, 10, -4 }, { 8472, 10, -4 }, { 17253, 10, -4 }, { 28811, 10, -4 }, { 15655, 10, -4 }, { -2812, 10, -3 }, { -4171, 10, -3 }, { 52181, 10, -4 }, { 38832, 10, -4 }, { -51739, 10, -4 }, { -58622, 10, -4 }, { 57261, 10, -4 }, { -17562, 10, -4 }, { -17758, 10, -4 } }, y { { -21745, 10, -4 }, { 2286, 10, -4 }, { 31436, 10, -4 }, { 1558, 10, -3 }, { -4539, 10, -4 }, { 4056, 10, -3 }, { 4639, 10, -4 }, { -6778, 10, -4 }, { -10876, 10, -4 }, { 47, 10, -3 }, { 28184, 10, -4 }, { -14983, 10, -4 }, { -8649, 10, -4 }, { 38238, 10, -4 }, { -468, 10, -3 }, { -20825, 10, -4 }, { 33419, 10, -4 }, { -18357, 10, -4 }, { -6511, 10, -4 }, { -8432, 10, -4 }, { -24579, 10, -4 }, { -15633, 10, -4 }, { -9845, 10, -4 }, { -18382, 10, -4 }, { 8599, 10, -4 }, { -3151, 10, -4 }, { 135, 10, -2 }, { 26947, 10, -4 }, { -4353, 10, -4 }, { 40164, 10, -4 }, { 47844, 10, -4 }, { 34673, 10, -4 }, { 3077, 10, -4 }, { -25628, 10, -4 }, { -23447, 10, -4 }, { -1901, 10, -4 }, { -3605, 10, -4 }, { -3226, 10, -3 }, { -18316, 10, -4 }, { -7919, 10, -4 }, { -21289, 10, -4 }, { 42164, 10, -4 }, { 44568, 10, -4 } }, z { { -7662, 10, -4 }, { 25343, 10, -4 }, { -19037, 10, -4 }, { 2609, 10, -4 }, { 17156, 10, -4 }, { -6863, 10, -4 }, { 1484, 10, -4 }, { -7432, 10, -4 }, { -4841, 10, -4 }, { 15618, 10, -4 }, { 5057, 10, -4 }, { -4901, 10, -4 }, { 7038, 10, -4 }, { 11263, 10, -4 }, { -11818, 10, -4 }, { 4508, 10, -4 }, { -8213, 10, -4 }, { -14352, 10, -4 }, { 9584, 10, -4 }, { -9446, 10, -4 }, { 6881, 10, -4 }, { -11954, 10, -4 }, { 77, 10, -4 }, { -97, 10, -4 }, { -3495, 10, -4 }, { -17801, 10, -4 }, { 1001, 10, -3 }, { 12118, 10, -4 }, { 2662, 10, -3 }, { 4711, 10, -4 }, { 12963, 10, -4 }, { 20903, 10, -4 }, { -19142, 10, -4 }, { 10447, 10, -4 }, { -23595, 10, -4 }, { 18898, 10, -4 }, { -14877, 10, -4 }, { 14227, 10, -4 }, { -19355, 10, -4 }, { 2071, 10, -4 }, { 1766, 10, -4 }, { 2134, 10, -4 }, { -14964, 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 "04225C4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 855705, 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 { 45679, 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 { "11045515 52 18408603643140057815", "11578080 2 17987499468937153064", "12156800 1 17756109372643076297", "12160290 23 17760678887296801892", "12422481 6 17619098052275006961", "12553582 1 18411985753940204662", "12643181 29 16971680210153869462", "12788726 201 18190177893388030026", "13004483 165 18338791204876097866", "13009979 54 17988654046614800627", "13134695 92 18334861653360198911", "133893 2 18054242178210673403", "13681431 1 18263362649768036776", "13899415 180 18336811061690805927", "13911987 19 17824571736095191606", "14181834 199 18058175101101261364", "14251757 17 16008754627577300214", "14347332 77 18127138464142107934", "14840074 17 17904455731393962344", "14955137 171 17840911534749532603", "15439362 3 18122342642859613813", "17980427 23 17561088024851468331", "1813 80 18271535242314265758", "18769570 83 18262805034596474841", "200 152 18187368688571570650", "20600515 1 17917997200088647998", "20626108 58 18201148944716227303", "20691752 17 18339347639237615554", "21641784 216 18115326487864640172", "22907989 373 18124041126600041732", "23419403 2 17415810609814023152", "23526113 38 17386582386596561171", "23559900 14 16558483971946144030", "23598288 3 17975412417327396938", "25147074 1 17559684030561442427", "3380486 145 18053683390075443361", "352729 6 17620750583728258806", "4409770 3 18050558548022366575", "474 4 17978221996006262621", "57527306 92 16322400197714798196", "7164475 11 18192431870950633246", "7471813 234 18408326575358871278", "7495541 125 18189065346745734467", "81228 2 18048623437685555216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47108, 10, -2 }, { 754, 10, -2 }, { 442, 10, -2 }, { 165, 10, -2 }, { 119, 10, -2 }, { 681, 10, -2 }, { -39, 10, -2 }, { -757, 10, -2 }, { 11, 10, -1 }, { -132, 10, -2 }, { 9, 10, -1 }, { 27, 10, -2 }, { 39, 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 { 995526, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 19, 10, 15, 9, 22, 6, 17, 7, 4, 2, 16, 14, 12, 18, 20, 8, 11, 13, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.33", "10 0.57", "11 0.33", "12 0.1", "13 0.12", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "27 0.36", "29 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.37", "43 0.37", "5 -0.55", "6 -0.8", "7 0.33", "8 0.37", "9 -0.14" } }, { 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 { 48, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "6 12 13 18 19 22 23 rings", "6 9 15 16 20 21 24 rings", "7 1 5 7 8 10 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }