PC-Compounds ::= { { id { id cid 54690725 }, 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 }, element { o, o, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 38, 8, 4, 5, 8, 11, 12, 23, 7, 13, 8, 9, 10, 9, 14, 15, 24, 25, 26, 27, 28, 29, 30, 31, 16, 32, 17, 33, 18, 19, 17, 34, 35, 20, 36, 21, 37, 22, 39, 22, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -2926, 10, -4 }, { 7566, 10, -4 }, { -13081, 10, -4 }, { -16813, 10, -4 }, { -22451, 10, -4 }, { 3077, 10, -4 }, { -18969, 10, -4 }, { -569, 10, -4 }, { -5561, 10, -4 }, { 16838, 10, -4 }, { -7415, 10, -4 }, { -16902, 10, -4 }, { -35186, 10, -4 }, { -28494, 10, -4 }, { 27664, 10, -4 }, { -44409, 10, -4 }, { -41089, 10, -4 }, { 37421, 10, -4 }, { 27973, 10, -4 }, { 47489, 10, -4 }, { 38039, 10, -4 }, { 47797, 10, -4 }, { -26745, 10, -4 }, { 18162, 10, -4 }, { 1812, 10, -3 }, { -10948, 10, -4 }, { -7057, 10, -4 }, { 2838, 10, -4 }, { -21249, 10, -4 }, { -23008, 10, -4 }, { -6966, 10, -4 }, { -38833, 10, -4 }, { -2622, 10, -3 }, { -54194, 10, -4 }, { -48255, 10, -4 }, { 37317, 10, -4 }, { 20542, 10, -4 }, { 6305, 10, -4 }, { 55087, 10, -4 }, { 38295, 10, -4 }, { 55638, 10, -4 } }, y { { 28108, 10, -4 }, { -18319, 10, -4 }, { -11737, 10, -4 }, { -25467, 10, -4 }, { -1194, 10, -4 }, { 4802, 10, -4 }, { 1205, 10, -3 }, { -9405, 10, -4 }, { 14751, 10, -4 }, { 6531, 10, -4 }, { -31115, 10, -4 }, { -34158, 10, -4 }, { -3819, 10, -4 }, { 22238, 10, -4 }, { 4945, 10, -4 }, { 6441, 10, -4 }, { 19459, 10, -4 }, { -4892, 10, -4 }, { 13308, 10, -4 }, { -6364, 10, -4 }, { 11837, 10, -4 }, { 2001, 10, -4 }, { -26452, 10, -4 }, { -664, 10, -4 }, { 16262, 10, -4 }, { -40936, 10, -4 }, { -24562, 10, -4 }, { -32494, 10, -4 }, { -43961, 10, -4 }, { -29611, 10, -4 }, { -36075, 10, -4 }, { -13571, 10, -4 }, { 3257, 10, -3 }, { 4234, 10, -4 }, { 27485, 10, -4 }, { -11484, 10, -4 }, { 21105, 10, -4 }, { 29224, 10, -4 }, { -14022, 10, -4 }, { 18365, 10, -4 }, { 86, 10, -3 } }, z { { 9105, 10, -4 }, { 8904, 10, -4 }, { 641, 10, -4 }, { -2736, 10, -4 }, { -1818, 10, -4 }, { 9397, 10, -4 }, { 1406, 10, -4 }, { 637, 10, -3 }, { 6872, 10, -4 }, { 15293, 10, -4 }, { -13315, 10, -4 }, { 9772, 10, -4 }, { -7227, 10, -4 }, { -514, 10, -4 }, { 5029, 10, -4 }, { -9243, 10, -4 }, { -5824, 10, -4 }, { 6644, 10, -4 }, { -6128, 10, -4 }, { -2899, 10, -4 }, { -15671, 10, -4 }, { -14056, 10, -4 }, { -6958, 10, -4 }, { 23489, 10, -4 }, { 20162, 10, -4 }, { -16665, 10, -4 }, { -2209, 10, -3 }, { -9776, 10, -4 }, { 7494, 10, -4 }, { 17654, 10, -4 }, { 13902, 10, -4 }, { -10129, 10, -4 }, { 2018, 10, -4 }, { -13406, 10, -4 }, { -7295, 10, -4 }, { 15282, 10, -4 }, { -7532, 10, -4 }, { 11841, 10, -4 }, { -1642, 10, -4 }, { -24348, 10, -4 }, { -21484, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034283A500000001" }, { 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 { 688382, 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 { 30469, 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 { "10759866 29 18113334180762759562", "10764073 3 15542706695375142851", "107951 10 18187654595485194883", "11370993 70 18412547574474918158", "11578080 2 17557987521988227816", "11640471 11 17749398091380066660", "12236239 1 17895186693493861968", "12363563 72 16702028569326884088", "12714826 92 18127141976781212226", "12788726 201 18059298643482944200", "13140716 1 17905870824058601649", "13149001 5 18199455722594989465", "13583140 156 16877950420758824449", "13941206 138 18188213104352664115", "14115302 16 18410008836628669368", "14251757 5 18191031298841654443", "14420673 8 9581317472633707724", "14790565 3 18268998583628100457", "15163728 17 17606393251308749877", "15475509 35 12821855415261011997", "16752209 62 18340759381986207891", "16945 1 18266721645343606977", "19591789 44 18338793533133007075", "19862831 5 18410292497522343448", "19868273 293 18408887356121595208", "200 152 15051733067005276436", "20511986 3 18260816104467504776", "20600515 1 18126255697358208944", "20602899 9 17989211434237381395", "20645476 183 18114177532045934899", "20775438 99 16835395137983141111", "20871999 31 18338236075825455364", "21069387 34 15697720401645105916", "21524375 3 18337101268441511275", "21781051 124 18335704962111036923", "22182313 1 18055910150234963664", "22849339 104 18340222872084245406", "22907989 373 18267884940987545845", "2334 1 17472961279048557569", "23366157 5 17685209478993065203", "23402539 116 18272081656859862012", "23493267 7 18113054926500185171", "23557571 272 18198896105889306280", "23559900 14 18272086120048294488", "25265897 201 17830781742981540060", "2748010 2 17691105451098438345", "3084891 72 18271519797611440331", "3759504 43 18040154011433996851", "4058900 60 18042965355866926913", "474 4 17676206836260470016", "559249 180 18336825291471618242", "59755656 215 18272643546647224319", "633830 44 16588027939741756728", "81228 2 17977922899026734627", "9709674 26 18057311993142876856" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43603, 10, -2 }, { 845, 10, -2 }, { 322, 10, -2 }, { 133, 10, -2 }, { 541, 10, -2 }, { 231, 10, -2 }, { 12, 10, -2 }, { -278, 10, -2 }, { 378, 10, -2 }, { -288, 10, -2 }, { -9, 10, -2 }, { 77, 10, -2 }, { 7, 10, -2 }, { -14, 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 { 948576, 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 { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 6, 5, 8, 3, 4, 9, 2 } } } } }, 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 { "30", "1 -0.53", "10 0.28", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.48", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "5 0.12", "6 -0.12", "7 0.03", "8 0.62", "9 0.05" } }, { 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 { 3, 10, 0 } }, { 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 { "6", "1 1 donor", "1 2 acceptor", "3 4 11 12 hydrophobe", "6 15 18 19 20 21 22 rings", "6 3 5 6 7 8 9 rings", "6 5 7 13 14 16 17 rings" } } }, count { heavy-atom 22, 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 } } }