PC-Compounds ::= { { id { id cid 54693369 }, 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 }, element { s, s, s, s, o, o, o, n, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 17, 18, 18, 20, 20, 20, 24, 24, 24, 26, 26, 26 }, aid2 { 14, 16, 16, 20, 23, 25, 24, 25, 17, 32, 19, 21, 13, 19, 27, 21, 23, 31, 11, 23, 25, 22, 14, 15, 17, 16, 22, 18, 19, 28, 21, 29, 30, 26, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, triple, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 37 }, conformers { { x { { 23625, 10, -4 }, { 23641, 10, -4 }, { -28365, 10, -4 }, { -52084, 10, -4 }, { 23844, 10, -4 }, { 26865, 10, -4 }, { -5252, 10, -4 }, { 26047, 10, -4 }, { -10532, 10, -4 }, { -27462, 10, -4 }, { -37997, 10, -4 }, { 26145, 10, -4 }, { 25242, 10, -4 }, { 24536, 10, -4 }, { 25039, 10, -4 }, { 24179, 10, -4 }, { 2459, 10, -3 }, { 2537, 10, -3 }, { 26162, 10, -4 }, { 7672, 10, -4 }, { -3369, 10, -4 }, { 2565, 10, -3 }, { -21582, 10, -4 }, { -60494, 10, -4 }, { -39552, 10, -4 }, { -71917, 10, -4 }, { 26559, 10, -4 }, { 25456, 10, -4 }, { 7769, 10, -4 }, { 6027, 10, -4 }, { -7816, 10, -4 }, { 23987, 10, -4 }, { -53284, 10, -4 }, { -64356, 10, -4 }, { -7944, 10, -3 }, { -68353, 10, -4 }, { -7689, 10, -3 } }, y { { -5954, 10, -4 }, { -32592, 10, -4 }, { -1338, 10, -4 }, { 14686, 10, -4 }, { 22634, 10, -4 }, { 40662, 10, -4 }, { -33491, 10, -4 }, { 17727, 10, -4 }, { -20111, 10, -4 }, { -12897, 10, -4 }, { -3957, 10, -4 }, { -15775, 10, -4 }, { 6812, 10, -4 }, { 8856, 10, -4 }, { -6904, 10, -4 }, { -14996, 10, -4 }, { 2177, 10, -3 }, { 32378, 10, -4 }, { 30718, 10, -4 }, { -35821, 10, -4 }, { -29721, 10, -4 }, { -11804, 10, -4 }, { -12537, 10, -4 }, { 14487, 10, -4 }, { 2704, 10, -4 }, { 24464, 10, -4 }, { 16033, 10, -4 }, { 42531, 10, -4 }, { -32067, 10, -4 }, { -46633, 10, -4 }, { -1798, 10, -3 }, { 32057, 10, -4 }, { 16992, 10, -4 }, { 4427, 10, -4 }, { 22103, 10, -4 }, { 34684, 10, -4 }, { 24257, 10, -4 } }, z { { 17695, 10, -4 }, { 3537, 10, -4 }, { 16816, 10, -4 }, { 6449, 10, -4 }, { 28778, 10, -4 }, { -15234, 10, -4 }, { -8271, 10, -4 }, { -1291, 10, -3 }, { 10303, 10, -4 }, { -6034, 10, -4 }, { -6785, 10, -4 }, { -32327, 10, -4 }, { -438, 10, -3 }, { 9246, 10, -4 }, { -7991, 10, -4 }, { 3133, 10, -4 }, { 15094, 10, -4 }, { 6888, 10, -4 }, { -8033, 10, -4 }, { 11636, 10, -4 }, { 3269, 10, -4 }, { -21433, 10, -4 }, { 5733, 10, -4 }, { -9723, 10, -4 }, { 4456, 10, -4 }, { -9912, 10, -4 }, { -22906, 10, -4 }, { 10706, 10, -4 }, { 21904, 10, -4 }, { 12098, 10, -4 }, { 19867, 10, -4 }, { 312, 10, -2 }, { -17571, 10, -4 }, { -11658, 10, -4 }, { -2309, 10, -4 }, { -823, 10, -3 }, { -19666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DF900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381433, 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 { 55892, 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 { "10675989 125 18341888576629839729", "10937287 8 18263644146309007995", "11221954 11 18053956318273235530", "11477941 20 16322330168642400268", "12156800 1 16384197969775877114", "13134695 92 18117834409015538434", "13150687 139 11885948931586484354", "13965767 371 17604420911751960550", "14468879 13 18115029727020071499", "14848178 96 18410294718416087497", "150020 26 13625460834182579985", "151778 21 18335432287036648881", "15210252 30 18050035227964378228", "15848702 68 18410573959587538090", "16067690 210 14997423699885951685", "17980427 23 17701222959439839906", "21315764 21 18408890607517834217", "21860390 5 18272089344703622662", "23559900 14 17703796886121709007", "238 59 17201661045323428926", "44317340 157 18340201904987004069", "474 4 18409446960512199811", "495365 180 18410567375666255217", "513532 50 17773588330427763646", "58260988 521 8141803825713491790", "6086070 43 18339649936600911507", "6201320 77 15361026731803229216", "7808743 9 17759253181482370952" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50795, 10, -2 }, { 1084, 10, -2 }, { 5, 10, 0 }, { 222, 10, -2 }, { 2914, 10, -2 }, { 102, 10, -2 }, { 53, 10, -2 }, { 806, 10, -2 }, { 309, 10, -2 }, { -472, 10, -2 }, { 9, 10, -2 }, { -205, 10, -2 }, { 39, 10, -2 }, { 11, 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 { 1030266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2963, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 64, 53, 81, 20, 34, 23, 54, 26, 93, 1, 99, 18, 29, 10, 45, 49, 3, 13, 56, 44, 52, 30, 14, 21, 42, 41, 35, 8, 9, 22, 33, 100, 78, 47, 36, 69, 27, 51, 5, 4, 76, 16, 58, 40, 82, 32, 75, 62, 94, 101, 96, 48, 7, 63, 70, 71, 28, 104, 83, 107, 43, 17, 106, 105, 11, 50, 46, 19, 67, 74, 60, 103, 72, 91, 77, 87, 80, 98, 6, 92, 85, 102, 39, 38, 97, 65, 90, 24, 84, 25, 95, 66, 89, 61, 57, 37, 12, 68, 31, 15, 73, 86, 88, 59, 55, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.34", "11 -0.34", "12 -0.56", "13 0.06", "14 -0.01", "15 0.02", "16 0.1", "17 0.12", "18 -0.14", "19 0.62", "2 -0.29", "20 0.29", "21 0.57", "22 0.54", "23 0.44", "24 0.23", "25 0.43", "27 0.37", "28 0.15", "3 -0.08", "31 0.37", "32 0.45", "4 -0.29", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 7, 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 { "11", "1 11 acceptor", "1 12 acceptor", "1 26 hydrophobe", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 13 14 15 16 rings", "5 3 10 11 23 25 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 26, 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 45 } } }