PC-Compound ::= { id { id cid 3242619 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 10, 13, 16, 19, 14, 20, 9, 23, 14, 16, 17, 12, 16, 20, 21, 38, 21, 11, 15, 25, 12, 26, 27, 13, 14, 28, 29, 30, 18, 31, 32, 33, 34, 35, 20, 36, 37, 22, 23, 39, 24, 40, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 15, below 25, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 27215, 10, -4 }, { 768, 10, -3 }, { 19052, 10, -4 }, { -21132, 10, -4 }, { -36894, 10, -4 }, { 14161, 10, -4 }, { 16426, 10, -4 }, { -18341, 10, -4 }, { -27983, 10, -4 }, { 32085, 10, -4 }, { 24337, 10, -4 }, { 20679, 10, -4 }, { 21751, 10, -4 }, { 18277, 10, -4 }, { 29238, 10, -4 }, { 13313, 10, -4 }, { 10932, 10, -4 }, { 23372, 10, -4 }, { -6725, 10, -4 }, { -16205, 10, -4 }, { -26627, 10, -4 }, { -34163, 10, -4 }, { -40501, 10, -4 }, { -49946, 10, -4 }, { 42842, 10, -4 }, { 30602, 10, -4 }, { 15212, 10, -4 }, { 34931, 10, -4 }, { 32128, 10, -4 }, { 18603, 10, -4 }, { 7201, 10, -4 }, { 2961, 10, -4 }, { 27451, 10, -4 }, { 31244, 10, -4 }, { 21069, 10, -4 }, { -3647, 10, -4 }, { -11916, 10, -4 }, { -13536, 10, -4 }, { -35172, 10, -4 }, { -52243, 10, -4 }, { -45756, 10, -4 }, { -59334, 10, -4 } }, y { { 22881, 10, -4 }, { -28981, 10, -4 }, { -2645, 10, -4 }, { -24341, 10, -4 }, { 22034, 10, -4 }, { -15004, 10, -4 }, { -4486, 10, -4 }, { -2951, 10, -4 }, { 1803, 10, -3 }, { 28181, 10, -4 }, { 19036, 10, -4 }, { 6615, 10, -4 }, { 7719, 10, -4 }, { -3603, 10, -4 }, { 42937, 10, -4 }, { -14718, 10, -4 }, { -26923, 10, -4 }, { -35385, 10, -4 }, { -21767, 10, -4 }, { -16633, 10, -4 }, { 4989, 10, -4 }, { 69, 10, -4 }, { 11251, 10, -4 }, { 13697, 10, -4 }, { 26316, 10, -4 }, { 16691, 10, -4 }, { 23858, 10, -4 }, { 49162, 10, -4 }, { 45871, 10, -4 }, { 4527, 10, -3 }, { -23879, 10, -4 }, { -32752, 10, -4 }, { -38699, 10, -4 }, { -29807, 10, -4 }, { -4428, 10, -3 }, { -13964, 10, -4 }, { -295, 10, -2 }, { 2222, 10, -4 }, { -9902, 10, -4 }, { 4445, 10, -4 }, { 20828, 10, -4 }, { 17799, 10, -4 } }, z { { 11819, 10, -4 }, { -15144, 10, -4 }, { 26986, 10, -4 }, { -4422, 10, -4 }, { 2239, 10, -4 }, { 7573, 10, -4 }, { -13882, 10, -4 }, { -13752, 10, -4 }, { -7644, 10, -4 }, { -5094, 10, -4 }, { -14773, 10, -4 }, { -7213, 10, -4 }, { 6018, 10, -4 }, { 14768, 10, -4 }, { -7322, 10, -4 }, { -6494, 10, -4 }, { 15456, 10, -4 }, { 17263, 10, -4 }, { -2324, 10, -3 }, { -12618, 10, -4 }, { -5725, 10, -4 }, { 4921, 10, -4 }, { 9656, 10, -4 }, { 20626, 10, -4 }, { -6123, 10, -4 }, { -23455, 10, -4 }, { -18489, 10, -4 }, { -334, 10, -4 }, { -17473, 10, -4 }, { -6098, 10, -4 }, { 25301, 10, -4 }, { 10783, 10, -4 }, { 7662, 10, -4 }, { 22447, 10, -4 }, { 23211, 10, -4 }, { -30258, 10, -4 }, { -28991, 10, -4 }, { -21066, 10, -4 }, { 8916, 10, -4 }, { 26001, 10, -4 }, { 27794, 10, -4 }, { 1678, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00317A7B00000014" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 442477, 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 { 30517, 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 { "10165383 225 17200542859067086463", "10291535 26 17256808322515114792", "10382601 240 18408608028517905740", "10498660 4 17842264058953629415", "11244481 83 17970083157439598195", "11578080 2 17101479061081456788", "11582403 64 13683147853910447546", "11640471 11 18194660756532954524", "12156800 1 16162772176207581949", "12293681 160 17402024086779591615", "12422481 6 17907261444512604130", "12633257 1 18194973933454866819", "12788726 201 17547567536227731676", "128993 33 18343023332457688629", "13583140 156 17968654900867955511", "13965767 371 18271235024095013257", "14123250 116 17833267897501503796", "14251757 17 17130168595893545828", "14713325 29 17690855875002090822", "14787075 74 17107331910898623687", "14955137 171 18267030449097651166", "151778 21 18129962095515914593", "17093844 170 16465577163196286964", "18981168 100 17203043084052516963", "19930381 70 14092178755112039596", "20465049 17 18057351455386594085", "20510252 161 15947929928402961624", "20600515 1 17104532047566636932", "21315764 21 14260812593016041537", "21756936 100 17900269894647588172", "23419403 2 17039020065376970494", "23558518 356 18194672886011682886", "23559900 14 18053962662519907943", "2637199 183 18129683953048626069", "35225 105 17102539092504710008", "469060 322 14855523245453920722", "56616090 278 18337406953816378192", "57091435 65 18335984168738288704", "6442390 28 17972341734527080083", "6786 2 17826262801952714982", "7097593 13 18189324672238398491", "7808743 9 17986397899882845857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46408, 10, -2 }, { 707, 10, -2 }, { 468, 10, -2 }, { 229, 10, -2 }, { 802, 10, -2 }, { 15, 10, -2 }, { 6, 10, -1 }, { -763, 10, -2 }, { 232, 10, -2 }, { -333, 10, -2 }, { -13, 10, -2 }, { -29, 10, -2 }, { 117, 10, -2 }, { -25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 957069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2703, 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 { 20, 64, 92, 27, 16, 128, 52, 50, 100, 79, 86, 72, 74, 115, 60, 84, 5, 127, 112, 38, 87, 94, 107, 70, 29, 122, 1, 114, 15, 81, 63, 35, 4, 113, 37, 42, 97, 65, 58, 118, 59, 25, 57, 32, 117, 6, 91, 10, 54, 68, 67, 132, 48, 89, 109, 124, 51, 62, 80, 103, 36, 120, 19, 73, 33, 12, 129, 44, 121, 2, 110, 119, 96, 39, 130, 102, 82, 99, 3, 9, 22, 85, 104, 106, 26, 14, 34, 76, 101, 31, 136, 24, 137, 105, 21, 88, 134, 17, 45, 28, 41, 108, 78, 40, 135, 43, 83, 98, 49, 126, 13, 133, 123, 90, 66, 53, 75, 47, 11, 30, 111, 7, 69, 77, 93, 131, 116, 55, 71, 95, 61, 23, 46, 125, 18, 8, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "24", "1 -0.33", "10 0.23", "11 0.14", "12 0.03", "13 0.12", "14 0.62", "16 0.65", "17 0.3", "19 0.29", "2 -0.37", "20 0.57", "21 0.35", "22 -0.15", "23 -0.04", "24 0.18", "3 -0.57", "38 0.37", "39 0.15", "4 -0.57", "5 -0.02", "6 -0.42", "7 -0.62", "8 -0.49", "9 -0.41" } }, { 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 { 66, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "5 1 10 11 12 13 rings", "5 5 9 21 22 23 rings", "6 6 7 12 13 14 16 rings" } } }, count { heavy-atom 24, 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 3 } }