PC-Compounds ::= { { id { id cid 23514290 }, 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 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 5, 21, 7, 22, 8, 23, 5, 6, 7, 10, 8, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 8, below 11, 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 }, conformers { { x { { -9504, 10, -4 }, { 22542, 10, -4 }, { -31574, 10, -4 }, { 6124, 10, -4 }, { -8439, 10, -4 }, { 1646, 10, -3 }, { 964, 10, -3 }, { -18861, 10, -4 }, { 13612, 10, -4 }, { 6785, 10, -4 }, { -10924, 10, -4 }, { 16999, 10, -4 }, { 26413, 10, -4 }, { 9576, 10, -4 }, { 2548, 10, -4 }, { -16598, 10, -4 }, { -19687, 10, -4 }, { 12241, 10, -4 }, { 22021, 10, -4 }, { 4704, 10, -4 }, { -18707, 10, -4 }, { 24178, 10, -4 }, { -37989, 10, -4 } }, y { { -5896, 10, -4 }, { 18872, 10, -4 }, { 983, 10, -4 }, { 846, 10, -4 }, { -3172, 10, -4 }, { -9838, 10, -4 }, { 14563, 10, -4 }, { 7334, 10, -4 }, { -23692, 10, -4 }, { 1838, 10, -4 }, { -12505, 10, -4 }, { -105, 10, -2 }, { -6758, 10, -4 }, { 14097, 10, -4 }, { 22256, 10, -4 }, { 11755, 10, -4 }, { 15189, 10, -4 }, { -23304, 10, -4 }, { -3038, 10, -3 }, { -28154, 10, -4 }, { -8493, 10, -4 }, { 27486, 10, -4 }, { 7859, 10, -4 } }, z { { -14203, 10, -4 }, { 1461, 10, -4 }, { 4691, 10, -4 }, { 3374, 10, -4 }, { -221, 10, -4 }, { -835, 10, -4 }, { -272, 10, -3 }, { 3617, 10, -4 }, { 4838, 10, -4 }, { 14298, 10, -4 }, { 4962, 10, -4 }, { -11768, 10, -4 }, { 2594, 10, -4 }, { -13663, 10, -4 }, { 46, 10, -3 }, { 13367, 10, -4 }, { -3959, 10, -4 }, { 15689, 10, -4 }, { 2728, 10, -4 }, { 324, 10, -4 }, { -15975, 10, -4 }, { -2745, 10, -4 }, { 7169, 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 "0166CCB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 143987, 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 { 35524, 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 { "137420 1 16608358794117521522", "18185500 45 18270670974782717550", "19021347 4 18121499321883133554", "20653091 64 18341059505726794147", "20711978 78 18334286539901184991", "21040471 1 18121223348759756152", "23552423 10 18412538821284186519", "23552449 1 17472976203901733330", "23552449 11 18336549309177427779", "29004967 10 18190178984029862362", "5084963 1 18130224844334578745", "528862 383 18409727361208749715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16761, 10, -2 }, { 324, 10, -2 }, { 205, 10, -2 }, { 85, 10, -2 }, { 227, 10, -2 }, { 14, 10, -2 }, { 23, 10, -2 }, { -2, 10, -1 }, { -59, 10, -2 }, { -193, 10, -2 }, { -19, 10, -2 }, { 18, 10, -2 }, { -15, 10, -2 }, { -19, 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 { 302172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1083, 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 { 1, 71, 162, 50, 37, 152, 64, 47, 109, 124, 179, 55, 135, 115, 167, 175, 102, 107, 138, 139, 121, 163, 53, 44, 60, 154, 93, 105, 143, 81, 5, 118, 134, 173, 157, 56, 58, 45, 136, 147, 164, 146, 106, 127, 63, 150, 15, 33, 137, 117, 13, 119, 151, 95, 110, 72, 39, 169, 76, 4, 125, 178, 161, 111, 145, 94, 172, 78, 83, 65, 9, 18, 21, 171, 46, 80, 160, 153, 90, 67, 69, 168, 68, 30, 25, 85, 87, 104, 158, 129, 27, 49, 36, 148, 123, 20, 141, 77, 132, 14, 133, 10, 89, 122, 120, 144, 26, 62, 108, 170, 12, 79, 84, 103, 159, 41, 130, 165, 98, 97, 48, 19, 35, 75, 7, 114, 149, 24, 99, 52, 57, 177, 101, 128, 38, 17, 113, 156, 140, 42, 22, 16, 54, 92, 166, 91, 3, 180, 181, 43, 100, 61, 86, 82, 29, 8, 6, 59, 34, 66, 23, 11, 28, 126, 70, 131, 2, 176, 155, 32, 174, 40, 31, 112, 88, 51, 73, 74, 142, 116, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "3 -0.68", "5 0.28", "7 0.28", "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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 9 hydrophobe" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }