PC-Compounds ::= { { id { id cid 11006 }, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, element { c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 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, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 17, 18, 4, 19, 20, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 13, 37, 38, 14, 39, 40, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 49, 50 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 6381, 10, -4 }, { -6469, 10, -4 }, { 1912, 10, -3 }, { -19201, 10, -4 }, { 31611, 10, -4 }, { -32038, 10, -4 }, { 44703, 10, -4 }, { -44792, 10, -4 }, { 57567, 10, -4 }, { -57281, 10, -4 }, { 7027, 10, -3 }, { -7038, 10, -3 }, { 8312, 10, -3 }, { -82836, 10, -4 }, { 9578, 10, -3 }, { -95555, 10, -4 }, { 6521, 10, -4 }, { 6262, 10, -4 }, { -6625, 10, -4 }, { -6388, 10, -4 }, { 1886, 10, -3 }, { 19564, 10, -4 }, { -18859, 10, -4 }, { -19478, 10, -4 }, { 31169, 10, -4 }, { 317, 10, -2 }, { -31796, 10, -4 }, { -32282, 10, -4 }, { 44993, 10, -4 }, { 44597, 10, -4 }, { -44689, 10, -4 }, { -45094, 10, -4 }, { 57233, 10, -4 }, { 57953, 10, -4 }, { -57192, 10, -4 }, { -56955, 10, -4 }, { 70102, 10, -4 }, { 70334, 10, -4 }, { -70279, 10, -4 }, { -7091, 10, -3 }, { 83104, 10, -4 }, { 83334, 10, -4 }, { -82479, 10, -4 }, { -83055, 10, -4 }, { 96332, 10, -4 }, { 96081, 10, -4 }, { 104633, 10, -4 }, { -96352, 10, -4 }, { -95771, 10, -4 }, { -104344, 10, -4 } }, y { { 4162, 10, -4 }, { -4183, 10, -4 }, { -4328, 10, -4 }, { 4303, 10, -4 }, { 4472, 10, -4 }, { -4052, 10, -4 }, { -3484, 10, -4 }, { 4417, 10, -4 }, { 4821, 10, -4 }, { -4436, 10, -4 }, { -3705, 10, -4 }, { 3498, 10, -4 }, { 4615, 10, -4 }, { -5314, 10, -4 }, { -3813, 10, -4 }, { 303, 10, -3 }, { 10759, 10, -4 }, { 1065, 10, -3 }, { -10371, 10, -4 }, { -11067, 10, -4 }, { -11189, 10, -4 }, { -10467, 10, -4 }, { 10746, 10, -4 }, { 1094, 10, -3 }, { 10488, 10, -4 }, { 11517, 10, -4 }, { -10558, 10, -4 }, { -10631, 10, -4 }, { -9674, 10, -4 }, { -10443, 10, -4 }, { 10923, 10, -4 }, { 10917, 10, -4 }, { 11293, 10, -4 }, { 11429, 10, -4 }, { -11138, 10, -4 }, { -10816, 10, -4 }, { -9959, 10, -4 }, { -10528, 10, -4 }, { 10546, 10, -4 }, { 9517, 10, -4 }, { 1117, 10, -3 }, { 11124, 10, -4 }, { -11198, 10, -4 }, { -12399, 10, -4 }, { -10271, 10, -4 }, { -10149, 10, -4 }, { 262, 10, -3 }, { 8794, 10, -4 }, { 10015, 10, -4 }, { -3451, 10, -4 } }, z { { -1202, 10, -4 }, { -1396, 10, -4 }, { -1013, 10, -4 }, { -83, 10, -3 }, { -1, 10, -2 }, { -424, 10, -4 }, { -193, 10, -4 }, { -118, 10, -4 }, { 449, 10, -4 }, { 157, 10, -4 }, { 948, 10, -4 }, { 168, 10, -4 }, { 795, 10, -4 }, { 1182, 10, -4 }, { 553, 10, -4 }, { 1024, 10, -4 }, { -9965, 10, -4 }, { 7645, 10, -4 }, { -10452, 10, -4 }, { 7146, 10, -4 }, { 7536, 10, -4 }, { -10087, 10, -4 }, { 8042, 10, -4 }, { -9558, 10, -4 }, { 9062, 10, -4 }, { -8508, 10, -4 }, { 8407, 10, -4 }, { -92, 10, -2 }, { -9252, 10, -4 }, { 8293, 10, -4 }, { 8707, 10, -4 }, { -8943, 10, -4 }, { 9298, 10, -4 }, { -8296, 10, -4 }, { -8529, 10, -4 }, { 9077, 10, -4 }, { 9958, 10, -4 }, { -7642, 10, -4 }, { 8576, 10, -4 }, { -899, 10, -3 }, { -7994, 10, -4 }, { 9616, 10, -4 }, { 10423, 10, -4 }, { -7179, 10, -4 }, { 9373, 10, -4 }, { -8368, 10, -4 }, { 471, 10, -4 }, { -8247, 10, -4 }, { 945, 10, -3 }, { 1759, 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 "00002AFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -57336, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "14123256 10 18411138034621781483", "14251764 18 18410855447243273083", "14251764 46 18410573985156745379", "155225 1 12463562999158062258", "22224240 67 18408602573762019506", "232437 2 18333731316921197618", "23521765 1 18341894095129024885", "23581129 1 18409449184756236295", "246663 6 17530685407087965844", "33684 2 18410855460128161794", "67123 10 18410575097547980805", "8209 1 18410856563934756869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32927, 10, -2 }, { 3525, 10, -2 }, { 79, 10, -2 }, { 62, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -58, 10, -2 }, { 21, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 582556, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 5, 19, 22, 21, 4, 23, 11, 15, 9, 13, 18, 10, 16, 12, 2, 8, 20, 14, 7, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 13, 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 { "2", "1 15 hydrophobe", "1 16 hydrophobe" } } }, count { heavy-atom 16, 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 } } }