PC-Compounds ::= { { id { id cid 638 }, 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 }, element { o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 10, 13, 12, 28, 14, 30, 18, 10, 15, 16, 15, 19, 29, 16, 17, 18, 19, 19, 31, 32, 11, 20, 12, 21, 22, 13, 23, 14, 24, 25, 26, 17, 27, 18 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 5, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, 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 }, conformers { { x { { -23359, 10, -4 }, { -26356, 10, -4 }, { -48706, 10, -4 }, { 41666, 10, -4 }, { -871, 10, -4 }, { 16807, 10, -4 }, { 12316, 10, -4 }, { 39042, 10, -4 }, { 35072, 10, -4 }, { -13093, 10, -4 }, { -18601, 10, -4 }, { -3062, 10, -3 }, { -35207, 10, -4 }, { -44912, 10, -4 }, { 11992, 10, -4 }, { -144, 10, -4 }, { 19923, 10, -4 }, { 34357, 10, -4 }, { 30693, 10, -4 }, { -1064, 10, -3 }, { -11227, 10, -4 }, { -21936, 10, -4 }, { -3833, 10, -3 }, { -39539, 10, -4 }, { -53914, 10, -4 }, { -40297, 10, -4 }, { -8957, 10, -4 }, { -34112, 10, -4 }, { 10946, 10, -4 }, { -54919, 10, -4 }, { 44971, 10, -4 }, { 28563, 10, -4 } }, y { { 183, 10, -4 }, { -16138, 10, -4 }, { 916, 10, -3 }, { -17632, 10, -4 }, { -2395, 10, -4 }, { 14066, 10, -4 }, { -20364, 10, -4 }, { 5087, 10, -4 }, { 28009, 10, -4 }, { 5593, 10, -4 }, { 6267, 10, -4 }, { -2899, 10, -4 }, { -2151, 10, -4 }, { 9316, 10, -4 }, { 1785, 10, -4 }, { -15977, 10, -4 }, { -9178, 10, -4 }, { -7925, 10, -4 }, { 15191, 10, -4 }, { 156, 10, -2 }, { 3565, 10, -4 }, { 16524, 10, -4 }, { -124, 10, -4 }, { -11579, 10, -4 }, { 8235, 10, -4 }, { 19032, 10, -4 }, { -22142, 10, -4 }, { -2195, 10, -3 }, { 22239, 10, -4 }, { 16521, 10, -4 }, { 30166, 10, -4 }, { 3569, 10, -3 } }, z { { 8866, 10, -4 }, { -16514, 10, -4 }, { 17241, 10, -4 }, { 3776, 10, -4 }, { 1619, 10, -4 }, { -1284, 10, -4 }, { 4491, 10, -4 }, { 1, 10, -3 }, { -3781, 10, -4 }, { 39, 10, -3 }, { -1383, 10, -3 }, { -13451, 10, -4 }, { 1033, 10, -4 }, { 3577, 10, -4 }, { 801, 10, -4 }, { 3881, 10, -4 }, { 2556, 10, -4 }, { 2217, 10, -4 }, { -1596, 10, -4 }, { 4119, 10, -4 }, { -21457, 10, -4 }, { -15819, 10, -4 }, { -20699, 10, -4 }, { 455, 10, -3 }, { -2551, 10, -4 }, { 154, 10, -3 }, { 501, 10, -3 }, { -15718, 10, -4 }, { -2633, 10, -4 }, { 18573, 10, -4 }, { -4232, 10, -4 }, { -4998, 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 "0000027E0000001E" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 491875, 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 { 66218, 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 { "10062212 137 18130497591616315271", "10608611 8 18041269998202814452", "11471102 20 18335699421096276932", "11796584 16 15698008414179292028", "12236239 1 17988924457169836929", "12403259 415 17676204658659401076", "13140716 1 18261392295214529202", "13581323 91 14345796045786247963", "13583140 156 15865172732710896160", "15219456 202 17894625937878293069", "15342168 16 18116162236444349437", "15653759 3 16732702735727315001", "15775835 57 18341331175372354117", "16945 1 18261946367423031018", "17834072 33 18341608235813650991", "1813 80 17984432828213004334", "18186145 218 18410852166241686878", "19026448 5 18130784585720661045", "19050596 39 18343016683689993963", "19422 9 18201994464952249119", "200 152 18342163462999168679", "20645477 70 18335687317715218791", "21041028 32 18265617589271757504", "21501502 16 18339918341717528630", "21618674 53 18202290229548825995", "21639500 275 18337096969231963140", "2255824 54 18409444783026999398", "22854114 111 18334856121468675564", "23402539 116 17989200452243057460", "23402655 69 18344147007624310372", "23559900 14 15358243876103941666", "23598291 2 18272641368412756047", "25 1 18335983151152331612", "2748010 2 18116722996370332578", "2838139 119 15982545681366763368", "474 4 18409166649060052528", "5104073 3 18408322215460735611", "633830 44 18341336664387959876", "77492 1 18060133254085347597", "81228 2 15590993745784782731", "9981440 41 17479713358185014816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34263, 10, -2 }, { 875, 10, -2 }, { 199, 10, -2 }, { 112, 10, -2 }, { 256, 10, -2 }, { 35, 10, -2 }, { 17, 10, -2 }, { 202, 10, -2 }, { -144, 10, -2 }, { -225, 10, -2 }, { 9, 10, -2 }, { 161, 10, -2 }, { -4, 10, -2 }, { -105, 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 { 746581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1848, 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 { 30, 12, 34, 42, 51, 56, 47, 28, 23, 66, 17, 39, 24, 33, 64, 61, 59, 8, 25, 43, 9, 27, 3, 52, 19, 10, 60, 35, 57, 32, 1, 2, 38, 26, 37, 62, 41, 58, 44, 22, 65, 5, 49, 48, 54, 31, 53, 55, 40, 13, 14, 63, 11, 15, 6, 18, 16, 7, 29, 45, 36, 21, 20, 50, 4, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "10 0.54", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.04", "17 0.14", "18 0.87", "19 0.55", "2 -0.68", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "4 -0.57", "5 0.05", "6 -0.53", "7 -0.57", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "3 5 7 16 cation", "5 1 10 11 12 13 rings", "5 5 7 15 16 17 rings", "6 6 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }