PC-Compounds ::= { { id { id cid 977140 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 12, 21, 14, 20, 11, 22, 9, 6, 9, 12, 10, 10, 12, 9, 11, 13, 14, 15, 16, 23, 18, 17, 24, 17, 25, 26, 19, 27, 20, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -7105, 10, -4 }, { -27669, 10, -4 }, { 2501, 10, -3 }, { 17568, 10, -4 }, { -642, 10, -4 }, { -6473, 10, -4 }, { -22128, 10, -4 }, { 22836, 10, -4 }, { 13218, 10, -4 }, { -19357, 10, -4 }, { 28346, 10, -4 }, { -10204, 10, -4 }, { 26394, 10, -4 }, { -29928, 10, -4 }, { 37412, 10, -4 }, { 3546, 10, -3 }, { 40969, 10, -4 }, { -43382, 10, -4 }, { -49795, 10, -4 }, { -39806, 10, -4 }, { -23758, 10, -4 }, { 33034, 10, -4 }, { 22164, 10, -4 }, { 41741, 10, -4 }, { 38229, 10, -4 }, { 48026, 10, -4 }, { -48111, 10, -4 }, { -60373, 10, -4 }, { -39689, 10, -4 }, { -28426, 10, -4 }, { -30018, 10, -4 }, { -2287, 10, -3 }, { 33425, 10, -4 }, { 43165, 10, -4 }, { 28568, 10, -4 } }, y { { 35832, 10, -4 }, { -23378, 10, -4 }, { -1041, 10, -4 }, { 21854, 10, -4 }, { 9022, 10, -4 }, { -3097, 10, -4 }, { 13523, 10, -4 }, { -836, 10, -4 }, { 10385, 10, -4 }, { 194, 10, -4 }, { -6102, 10, -4 }, { 18853, 10, -4 }, { -6148, 10, -4 }, { -9982, 10, -4 }, { -1668, 10, -3 }, { -16725, 10, -4 }, { -2199, 10, -3 }, { -7328, 10, -4 }, { -19895, 10, -4 }, { -29337, 10, -4 }, { 43242, 10, -4 }, { 9635, 10, -4 }, { -2123, 10, -4 }, { -20839, 10, -4 }, { -20861, 10, -4 }, { -30226, 10, -4 }, { 2396, 10, -4 }, { -21829, 10, -4 }, { -40129, 10, -4 }, { 40519, 10, -4 }, { 39817, 10, -4 }, { 54124, 10, -4 }, { 17965, 10, -4 }, { 6072, 10, -4 }, { 13192, 10, -4 } }, z { { -3275, 10, -4 }, { 1038, 10, -4 }, { 19491, 10, -4 }, { -4187, 10, -4 }, { -2872, 10, -4 }, { -1716, 10, -4 }, { -1049, 10, -4 }, { -4399, 10, -4 }, { -3868, 10, -4 }, { -725, 10, -4 }, { 7284, 10, -4 }, { -2326, 10, -4 }, { -16798, 10, -4 }, { 68, 10, -3 }, { 6567, 10, -4 }, { -17513, 10, -4 }, { -5831, 10, -4 }, { 1792, 10, -4 }, { 2904, 10, -4 }, { 2393, 10, -4 }, { -2076, 10, -4 }, { 24487, 10, -4 }, { -25966, 10, -4 }, { 15625, 10, -4 }, { -27165, 10, -4 }, { -6389, 10, -4 }, { 181, 10, -3 }, { 3946, 10, -4 }, { 2836, 10, -4 }, { 7427, 10, -4 }, { -10358, 10, -4 }, { -2585, 10, -4 }, { 17409, 10, -4 }, { 26607, 10, -4 }, { 33812, 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 "000EE8F400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 543898, 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 { 40597, 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 { "11640471 11 12607392295996669830", "11720765 8 12758519057186150282", "12363563 72 18408890663178283111", "12549972 3 17700957865309452352", "12553582 1 18334582360459288275", "12788726 201 18261686895368345643", "13052359 8 18120093875625077629", "13083527 12 18043512010102913312", "13140716 1 18412827967157182657", "14178342 30 18190445083197486514", "14252887 29 18341615983164643186", "14848178 96 9006516986755587367", "14866123 147 18122067494785987451", "15042514 8 18337400323157350681", "15420108 30 17407948251219613393", "15422964 175 18339635741285027301", "15664445 248 18121792882629582316", "15885798 251 18410579500443438095", "16752209 62 18115584842684138217", "1813 80 18338520845564399419", "19591789 44 17401495844994673213", "20291156 8 18335707164912061095", "20645477 70 18191307289472006983", "21421861 104 18189055455045466825", "21452121 199 18335983172237180932", "22033318 11 17836414550610982843", "2255824 54 17617382122672509653", "23184049 29 18408600348979555236", "23557571 272 18339631283151432096", "23559900 14 18412263930286417644", "3004659 81 17967532402106252231", "3091708 16 9351138015897910861", "31174 14 17560797758076781074", "314173 41 18191595344280534199", "3380486 145 17702074019888481621", "59025328 239 17626909266625975373", "6049 1 18059572439021011192", "621550 34 18129651028098301856", "633830 44 11314570048853499059", "7970288 3 18408326596412844499", "81228 2 18339921515872621937", "8988823 20 17203321265084535403", "9841814 1 18116149055300072089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42405, 10, -2 }, { 894, 10, -2 }, { 419, 10, -2 }, { 141, 10, -2 }, { 284, 10, -2 }, { 391, 10, -2 }, { -57, 10, -2 }, { -833, 10, -2 }, { -84, 10, -2 }, { 443, 10, -2 }, { 49, 10, -2 }, { -238, 10, -2 }, { -2, 10, -2 }, { 144, 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 { 909028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2384, 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 { 2, 46, 45, 24, 54, 65, 32, 13, 18, 5, 44, 67, 68, 8, 39, 64, 4, 48, 29, 37, 69, 72, 20, 41, 81, 35, 56, 21, 16, 42, 23, 79, 31, 50, 34, 75, 60, 83, 61, 10, 70, 33, 27, 6, 51, 76, 53, 62, 30, 14, 49, 77, 47, 17, 40, 38, 22, 7, 84, 28, 74, 59, 43, 57, 3, 71, 80, 1, 85, 55, 15, 63, 25, 36, 52, 12, 82, 66, 26, 58, 11, 9, 73, 19, 78 } } } } }, 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 -0.29", "10 0.52", "11 0.08", "12 0.24", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.01", "21 0.23", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.57", "5 0.56", "6 -0.71", "7 -0.57", "8 0.09", "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 { 5, 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 { "8", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 6 7 10 cation", "5 2 14 18 19 20 rings", "5 5 6 7 10 12 rings", "6 8 11 13 15 16 17 rings" } } }, count { heavy-atom 22, 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 1 } } }