PC-Compounds ::= { { id { id cid 5936 }, 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 }, element { p, f, 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, 1, 1, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 12, 10, 11, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, double, 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 }, conformers { { x { { -15, 10, -4 }, { -103, 10, -4 }, { -906, 10, -3 }, { 15077, 10, -4 }, { -4523, 10, -4 }, { -22708, 10, -4 }, { 2019, 10, -3 }, { -23695, 10, -4 }, { -29406, 10, -4 }, { 20029, 10, -4 }, { 34215, 10, -4 }, { -27588, 10, -4 }, { 13872, 10, -4 }, { -33775, 10, -4 }, { -21829, 10, -4 }, { -1655, 10, -3 }, { -4006, 10, -3 }, { -28344, 10, -4 }, { -2465, 10, -3 }, { 26557, 10, -4 }, { 10028, 10, -4 }, { 23301, 10, -4 }, { 38413, 10, -4 }, { 34081, 10, -4 }, { 40908, 10, -4 } }, y { { 9621, 10, -4 }, { 9498, 10, -4 }, { -313, 10, -3 }, { 5354, 10, -4 }, { 2286, 10, -3 }, { -3142, 10, -4 }, { -7001, 10, -4 }, { -2317, 10, -4 }, { -15668, 10, -4 }, { -7039, 10, -4 }, { -9036, 10, -4 }, { 5597, 10, -4 }, { -15128, 10, -4 }, { -4931, 10, -4 }, { 7862, 10, -4 }, { -902, 10, -3 }, { -15911, 10, -4 }, { -1613, 10, -3 }, { -24688, 10, -4 }, { -14901, 10, -4 }, { -923, 10, -3 }, { 2561, 10, -4 }, { -18633, 10, -4 }, { -8724, 10, -4 }, { -1011, 10, -4 } }, z { { 2076, 10, -4 }, { -13634, 10, -4 }, { 6213, 10, -4 }, { 6009, 10, -4 }, { 7502, 10, -4 }, { 2423, 10, -4 }, { 1322, 10, -4 }, { -12735, 10, -4 }, { 7865, 10, -4 }, { -13889, 10, -4 }, { 6848, 10, -4 }, { 689, 10, -3 }, { 5077, 10, -4 }, { -16134, 10, -4 }, { -16281, 10, -4 }, { -17625, 10, -4 }, { 5382, 10, -4 }, { 18758, 10, -4 }, { 3858, 10, -4 }, { -17837, 10, -4 }, { -17736, 10, -4 }, { -18015, 10, -4 }, { 3682, 10, -4 }, { 17796, 10, -4 }, { 3553, 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 "0000173000000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 158174, 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 { 15223, 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 { "12423570 1 14719538447464963908", "12897270 3 14562532907261313123", "12932764 1 16415489237267508050", "14128692 85 17749394801113299215", "14390081 3 9367080930063134555", "15775835 57 12540966357419039679", "18186145 218 13045943507919525798", "20201158 50 18336818719417229290", "20653085 51 14779554434920834198", "20711978 78 18052822739096249253", "20711983 138 18410010996712304803", "20711985 344 18125726690319804344", "20871998 22 18130239193493500658", "21028194 46 8574711290914936527", "21061003 4 18201716266861368962", "29004967 10 18272086136294064641", "81228 2 18127135177668764729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20534, 10, -2 }, { 475, 10, -2 }, { 159, 10, -2 }, { 128, 10, -2 }, { 82, 10, -2 }, { 67, 10, -2 }, { -49, 10, -2 }, { -284, 10, -2 }, { 52, 10, -2 }, { -43, 10, -2 }, { 43, 10, -2 }, { -3, 10, -2 }, { -5, 10, -2 }, { 26, 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 { 367816, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1345, 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 { 5, 21, 37, 40, 22, 30, 2, 41, 18, 7, 36, 33, 29, 9, 8, 42, 1, 35, 38, 34, 19, 10, 43, 23, 39, 3, 20, 14, 16, 13, 45, 25, 44, 26, 4, 28, 6, 24, 32, 11, 31, 15, 27, 17, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1.57", "2 -0.33", "3 -0.55", "4 -0.55", "5 -0.7", "6 0.28", "7 0.28" } }, { 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 { 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 { "3", "1 5 acceptor", "3 6 8 9 hydrophobe", "3 7 10 11 hydrophobe" } } }, count { heavy-atom 11, 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 } } }