PC-Compounds ::= { { id { id cid 49783427 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 24, 24, 24, 14, 16, 12, 13, 14, 9, 16, 34, 16, 18, 40, 10, 11, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 15, 17, 35, 36, 37, 38, 39, 19, 20, 22, 41, 23, 42, 22, 23, 24, 43, 44 }, order { single, 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, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -72714, 10, -4 }, { -69849, 10, -4 }, { -69348, 10, -4 }, { 69631, 10, -4 }, { -2741, 10, -4 }, { 47982, 10, -4 }, { 12826, 10, -4 }, { -9126, 10, -4 }, { 24316, 10, -4 }, { 34682, 10, -4 }, { 30584, 10, -4 }, { 4232, 10, -3 }, { 38226, 10, -4 }, { 61623, 10, -4 }, { 66612, 10, -4 }, { -98, 10, -4 }, { 81421, 10, -4 }, { -23079, 10, -4 }, { -29345, 10, -4 }, { -30571, 10, -4 }, { -506, 10, -2 }, { -43105, 10, -4 }, { -44331, 10, -4 }, { -65316, 10, -4 }, { 20752, 10, -4 }, { 29891, 10, -4 }, { 41889, 10, -4 }, { 37592, 10, -4 }, { 22935, 10, -4 }, { 35696, 10, -4 }, { 5018, 10, -3 }, { 42939, 10, -4 }, { 31365, 10, -4 }, { 14272, 10, -4 }, { 64735, 10, -4 }, { 61315, 10, -4 }, { 87112, 10, -4 }, { 85065, 10, -4 }, { 83691, 10, -4 }, { -5286, 10, -4 }, { -24228, 10, -4 }, { -25811, 10, -4 }, { -47806, 10, -4 }, { -50088, 10, -4 } }, y { { -567, 10, -4 }, { 3679, 10, -4 }, { -16835, 10, -4 }, { -2329, 10, -4 }, { 16089, 10, -4 }, { -263, 10, -3 }, { 6964, 10, -4 }, { 66, 10, -3 }, { 13908, 10, -4 }, { 16789, 10, -4 }, { 6075, 10, -4 }, { 4244, 10, -4 }, { -6267, 10, -4 }, { -5499, 10, -4 }, { -12928, 10, -4 }, { 8613, 10, -4 }, { -15541, 10, -4 }, { -535, 10, -4 }, { 6798, 10, -4 }, { -9046, 10, -4 }, { -2892, 10, -4 }, { 5619, 10, -4 }, { -10226, 10, -4 }, { -4143, 10, -4 }, { 23517, 10, -4 }, { 21319, 10, -4 }, { 24105, 10, -4 }, { 12672, 10, -4 }, { 3059, 10, -4 }, { -2845, 10, -4 }, { 6982, 10, -4 }, { -11107, 10, -4 }, { -13578, 10, -4 }, { 51, 10, -4 }, { -6909, 10, -4 }, { -22472, 10, -4 }, { -6209, 10, -4 }, { -20979, 10, -4 }, { -21593, 10, -4 }, { -4983, 10, -4 }, { 13582, 10, -4 }, { -14816, 10, -4 }, { 11413, 10, -4 }, { -16881, 10, -4 } }, z { { -9082, 10, -4 }, { 1205, 10, -3 }, { 486, 10, -3 }, { -10755, 10, -4 }, { 10343, 10, -4 }, { -2324, 10, -4 }, { -4103, 10, -4 }, { -6155, 10, -4 }, { 1232, 10, -4 }, { -97, 10, -2 }, { 12827, 10, -4 }, { -13939, 10, -4 }, { 8019, 10, -4 }, { -1921, 10, -4 }, { 10217, 10, -4 }, { 958, 10, -4 }, { 8931, 10, -4 }, { -4168, 10, -4 }, { 5909, 10, -4 }, { -12291, 10, -4 }, { -261, 10, -4 }, { 7862, 10, -4 }, { -10337, 10, -4 }, { 1827, 10, -4 }, { 5148, 10, -4 }, { -18459, 10, -4 }, { -5819, 10, -4 }, { 18108, 10, -4 }, { 20079, 10, -4 }, { -19035, 10, -4 }, { -2105, 10, -3 }, { 16589, 10, -4 }, { 3581, 10, -4 }, { -11395, 10, -4 }, { 19168, 10, -4 }, { 11067, 10, -4 }, { 8204, 10, -4 }, { 17708, 10, -4 }, { 86, 10, -4 }, { -13693, 10, -4 }, { 12587, 10, -4 }, { -20178, 10, -4 }, { 15761, 10, -4 }, { -16715, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A28300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 437476, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35573, 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 { "10 15 14045738231808027620", "10162869 55 13182723841564131041", "10299344 5 18333171665339012314", "106641 1 15482663598469918818", "10670039 82 13623801701158520326", "10753850 27 18334009476546951216", "10968037 39 12396298167261532825", "11724838 91 12247670582611138200", "12166972 35 18260270780279852877", "12236239 1 18410578396099117121", "125118 31 11167954549439328851", "12516196 113 14333412250575376179", "12596602 18 12031790266374315717", "12616971 3 17704066339115731885", "12730499 353 15647053772483105064", "13073987 5 16056329318963708482", "13668630 136 17822010912677469107", "13685833 64 18335137592403581066", "13885169 127 18040431049619884917", "14123256 10 13190340170956118623", "14251752 14 18408882910604019437", "14251764 18 17632859745634338832", "15183329 4 15574711362105144784", "15348495 7 16271636901332826091", "15716309 27 18343862217111993802", "17844677 252 17675926499603548381", "2026 5 17460022995466685010", "21095086 128 17822013138420035899", "21130935 74 14620527709373511869", "21150785 3 15140682487865547094", "21267235 1 18343588442595036876", "21298829 104 9943532929091749355", "21315759 40 18259990378812214151", "21344244 181 17895197658846751330", "21792934 111 17561360678134704593", "221357 26 16443061695211539820", "22224240 67 14908176452421872676", "22956985 138 17837213676474791566", "23035841 295 18411418410113491579", "23522609 53 18119279270110102229", "23559900 14 17677336142013594433", "246663 6 17821731619596846890", "28498 318 18334572421909863495", "3004659 81 18408039628340786416", "3383291 50 17775286097278814815", "34797466 226 15285363924503762334", "351380 3 18409444778589380018", "4325135 7 12468356855809486459", "46194498 28 16515405171084228838", "465052 167 18408326605233764086", "5104073 3 17202202013808192275", "5207 217 11963391847139120605", "5283156 175 18260266322408961816", "559249 180 18343582924121224221", "59682541 35 13758065320535917831", "59755656 215 18060706065410534935", "636775 72 14404915648642497019", "6438161 24 17458054955456384858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44541, 10, -2 }, { 2314, 10, -2 }, { 141, 10, -2 }, { 125, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -6, 10, -2 }, { -1128, 10, -2 }, { 149, 10, -2 }, { 127, 10, -2 }, { 11, 10, -2 }, { 2, 10, -1 }, { 5, 10, -2 }, { -143, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 925507, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 253, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 12, 33, 30, 29, 18, 3, 35, 8, 14, 23, 39, 24, 25, 41, 20, 22, 2, 6, 42, 10, 31, 17, 15, 21, 34, 16, 26, 40, 9, 38, 5, 7, 4, 37, 11, 28, 13, 27, 19, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "27", "1 -0.34", "12 0.3", "13 0.3", "14 0.57", "15 0.06", "16 0.69", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 1.16", "3 -0.34", "34 0.37", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.66", "7 -0.73", "8 -0.55", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 17 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "6 18 19 20 21 22 23 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 3 } } }