PC-Compounds ::= { { id { id cid 15080570 }, 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 }, element { o, o, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 18, 20, 20, 20 }, aid2 { 8, 14, 14, 15, 40, 15, 18, 12, 18, 33, 14, 16, 34, 9, 10, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 15, 30, 17, 31, 32, 19, 35, 36, 19, 20, 37, 38, 39 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 30, 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 }, conformers { { x { { 35354, 10, -4 }, { 21752, 10, -4 }, { -28671, 10, -4 }, { -43667, 10, -4 }, { -33575, 10, -4 }, { -24146, 10, -4 }, { 19285, 10, -4 }, { 42321, 10, -4 }, { 32381, 10, -4 }, { 53262, 10, -4 }, { 48417, 10, -4 }, { -32947, 10, -4 }, { -27841, 10, -4 }, { 25147, 10, -4 }, { -35695, 10, -4 }, { 8264, 10, -4 }, { -14976, 10, -4 }, { -25226, 10, -4 }, { -4485, 10, -4 }, { -14954, 10, -4 }, { 25703, 10, -4 }, { 37698, 10, -4 }, { 26048, 10, -4 }, { 48949, 10, -4 }, { 60138, 10, -4 }, { 59065, 10, -4 }, { 41308, 10, -4 }, { 53203, 10, -4 }, { 56062, 10, -4 }, { -42638, 10, -4 }, { -35258, 10, -4 }, { -2674, 10, -3 }, { -16752, 10, -4 }, { 22955, 10, -4 }, { 8928, 10, -4 }, { 9262, 10, -4 }, { -14808, 10, -4 }, { -17487, 10, -4 }, { -5011, 10, -4 }, { -30754, 10, -4 } }, y { { -2137, 10, -4 }, { -7491, 10, -4 }, { -5371, 10, -4 }, { -17835, 10, -4 }, { 27507, 10, -4 }, { 11395, 10, -4 }, { -17646, 10, -4 }, { 7257, 10, -4 }, { 17823, 10, -4 }, { 13652, 10, -4 }, { -258, 10, -4 }, { 479, 10, -4 }, { -7474, 10, -4 }, { -8945, 10, -4 }, { -8521, 10, -4 }, { -26281, 10, -4 }, { -14165, 10, -4 }, { 24029, 10, -4 }, { -1962, 10, -3 }, { 33602, 10, -4 }, { 145, 10, -2 }, { 26529, 10, -4 }, { 2128, 10, -3 }, { 18634, 10, -4 }, { 6032, 10, -4 }, { 21011, 10, -4 }, { -2902, 10, -4 }, { -9552, 10, -4 }, { 5892, 10, -4 }, { 491, 10, -3 }, { -15058, 10, -4 }, { -801, 10, -4 }, { 9644, 10, -4 }, { -17813, 10, -4 }, { -29282, 10, -4 }, { -3526, 10, -3 }, { 42687, 10, -4 }, { 36207, 10, -4 }, { 29049, 10, -4 }, { -11379, 10, -4 } }, z { { -638, 10, -3 }, { 11334, 10, -4 }, { 21656, 10, -4 }, { 10184, 10, -4 }, { -12033, 10, -4 }, { 1881, 10, -4 }, { -9393, 10, -4 }, { 1884, 10, -4 }, { 6682, 10, -4 }, { -6636, 10, -4 }, { 1371, 10, -3 }, { -1457, 10, -4 }, { -13515, 10, -4 }, { -363, 10, -4 }, { 10509, 10, -4 }, { -6237, 10, -4 }, { -10954, 10, -4 }, { -3724, 10, -4 }, { -885, 10, -3 }, { 17, 10, -2 }, { 14669, 10, -4 }, { 10705, 10, -4 }, { -1573, 10, -4 }, { -15395, 10, -4 }, { -10484, 10, -4 }, { -977, 10, -4 }, { 21578, 10, -4 }, { 10413, 10, -4 }, { 1861, 10, -3 }, { -4094, 10, -4 }, { -16311, 10, -4 }, { -22151, 10, -4 }, { 863, 10, -3 }, { -18863, 10, -4 }, { 4272, 10, -4 }, { -12412, 10, -4 }, { -4383, 10, -4 }, { 12013, 10, -4 }, { 1426, 10, -4 }, { 29124, 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 "00E61C7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 327617, 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 { 40658, 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 { "10498660 4 18272077297198713125", "10670039 82 18409741668520429364", "11221954 11 18052538777112071213", "11552529 35 17386572508515113850", "12555020 224 9007066729710206595", "12596602 18 17458340892497972720", "14251751 93 18413384332856751776", "14251764 38 18266175028913708064", "14468879 13 18266736888129955169", "17834072 32 18270113500759760909", "18186145 218 17703793622057216526", "20261772 1 18341615970648895784", "20681677 76 18267586806170505383", "21095088 737 18200860782765262789", "21652331 79 18412826918894622374", "21864079 5 18340480093475061118", "22749437 52 18198052578227699532", "23503958 25 18339656537506118838", "27216 239 18408882902409379415", "3187 122 18186523215632274645", "469060 322 18198057187039312155", "9981440 41 18265318530999403203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37228, 10, -2 }, { 1035, 10, -2 }, { 33, 10, -1 }, { 142, 10, -2 }, { 868, 10, -2 }, { 196, 10, -2 }, { 45, 10, -2 }, { 28, 10, -1 }, { 183, 10, -2 }, { -217, 10, -2 }, { -85, 10, -2 }, { -74, 10, -2 }, { -31, 10, -2 }, { 89, 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 { 728317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2215, 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 { 1, 56, 241, 159, 13, 230, 163, 181, 148, 248, 204, 31, 25, 212, 24, 167, 226, 176, 81, 161, 201, 245, 113, 132, 83, 124, 47, 249, 43, 196, 180, 60, 233, 78, 99, 67, 137, 147, 237, 116, 111, 121, 227, 75, 80, 94, 91, 79, 92, 185, 139, 238, 61, 215, 32, 205, 86, 98, 33, 135, 103, 232, 246, 69, 27, 102, 41, 155, 133, 52, 23, 189, 134, 20, 5, 190, 202, 247, 30, 38, 160, 72, 127, 150, 151, 192, 225, 175, 146, 140, 234, 118, 57, 162, 243, 70, 37, 45, 120, 157, 244, 130, 194, 153, 236, 131, 68, 71, 119, 62, 53, 217, 156, 188, 34, 6, 8, 115, 26, 136, 123, 44, 214, 46, 228, 85, 216, 100, 149, 39, 222, 112, 165, 101, 179, 229, 96, 164, 186, 110, 108, 141, 174, 54, 29, 82, 63, 66, 142, 206, 182, 73, 125, 221, 35, 107, 145, 93, 195, 10, 22, 242, 48, 169, 90, 74, 19, 168, 213, 220, 184, 122, 144, 183, 235, 14, 187, 11, 109, 197, 208, 87, 28, 198, 177, 84, 114, 105, 21, 17, 12, 240, 138, 51, 42, 36, 209, 40, 77, 64, 129, 191, 203, 193, 143, 18, 223, 126, 171, 58, 9, 218, 89, 219, 172, 239, 166, 7, 128, 211, 55, 158, 59, 106, 2, 224, 49, 173, 97, 95, 4, 210, 88, 207, 231, 76, 152, 178, 65, 199, 15, 154, 200, 3, 170, 50, 117, 104, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.43", "12 0.36", "13 0.2", "14 0.78", "15 0.66", "16 0.5", "17 -0.2", "18 0.57", "19 -0.2", "2 -0.57", "20 0.06", "3 -0.65", "33 0.37", "34 0.37", "4 -0.57", "40 0.5", "5 -0.57", "6 -0.73", "7 -0.73", "8 0.28" } }, { 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 { 8, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 3 4 15 anion", "4 8 9 10 11 hydrophobe" } } }, count { heavy-atom 20, 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 4 } } }