PC-Compounds ::= { { id { id cid 71477774 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 4, 8, 11, 17, 17, 5, 7, 18, 6, 19, 20, 9, 21, 22, 23, 24, 25, 10, 13, 26, 27, 28, 11, 29, 12, 14, 15, 14, 30, 31, 16, 32, 17, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 7, below 18, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 21292, 10, -4 }, { -20814, 10, -4 }, { -41024, 10, -4 }, { 2789, 10, -3 }, { 40967, 10, -4 }, { 38659, 10, -4 }, { 30378, 10, -4 }, { 762, 10, -3 }, { 51769, 10, -4 }, { 26, 10, -3 }, { -13644, 10, -4 }, { -20351, 10, -4 }, { 1063, 10, -4 }, { -12896, 10, -4 }, { -3487, 10, -3 }, { -41587, 10, -4 }, { -34713, 10, -4 }, { 21734, 10, -4 }, { 46018, 10, -4 }, { 47669, 10, -4 }, { 33612, 10, -4 }, { 32128, 10, -4 }, { 36201, 10, -4 }, { 20939, 10, -4 }, { 35764, 10, -4 }, { 56996, 10, -4 }, { 58383, 10, -4 }, { 49894, 10, -4 }, { 5169, 10, -4 }, { 679, 10, -3 }, { -17804, 10, -4 }, { -40128, 10, -4 }, { -52425, 10, -4 } }, y { { 8107, 10, -4 }, { -13874, 10, -4 }, { -24236, 10, -4 }, { 3873, 10, -4 }, { -3305, 10, -4 }, { -15335, 10, -4 }, { 16049, 10, -4 }, { 8661, 10, -4 }, { -22088, 10, -4 }, { -2857, 10, -4 }, { -205, 10, -3 }, { 9944, 10, -4 }, { 20783, 10, -4 }, { 21443, 10, -4 }, { 10063, 10, -4 }, { -1178, 10, -4 }, { -14, 10, -1 }, { -3194, 10, -4 }, { -6536, 10, -4 }, { 3717, 10, -4 }, { -12204, 10, -4 }, { -22594, 10, -4 }, { 23623, 10, -4 }, { 2079, 10, -3 }, { 13317, 10, -4 }, { -25675, 10, -4 }, { -1517, 10, -3 }, { -30677, 10, -4 }, { -1241, 10, -3 }, { 29779, 10, -4 }, { 30976, 10, -4 }, { 19385, 10, -4 }, { -1168, 10, -4 } }, z { { -407, 10, -3 }, { 2175, 10, -4 }, { 5137, 10, -4 }, { 783, 10, -3 }, { 4338, 10, -4 }, { -485, 10, -3 }, { 16629, 10, -4 }, { -3648, 10, -4 }, { -8562, 10, -4 }, { -952, 10, -4 }, { -577, 10, -4 }, { -2818, 10, -4 }, { -5921, 10, -4 }, { -5512, 10, -4 }, { -2277, 10, -4 }, { 334, 10, -4 }, { 2744, 10, -4 }, { 13542, 10, -4 }, { 13519, 10, -4 }, { -788, 10, -4 }, { -14059, 10, -4 }, { 128, 10, -4 }, { 11266, 10, -4 }, { 19521, 10, -4 }, { 25756, 10, -4 }, { 362, 10, -4 }, { -13875, 10, -4 }, { -15082, 10, -4 }, { 658, 10, -4 }, { -8018, 10, -4 }, { -7309, 10, -4 }, { -4019, 10, -4 }, { 756, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442AA0E00000001" }, { 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 { 50808, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25399, 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 { "11128504 68 16950860136941391894", "11132069 177 18334285487940340945", "11458722 379 18187931629507575258", "11543360 7 13118283706647564113", "11552529 35 17273129326645640351", "12032990 46 18408887347278543957", "12507560 40 18272645766501731176", "12596602 18 14691987160464833078", "12892183 10 17988643063913816193", "13296908 3 18408599288169800448", "13675066 3 18341043098972926041", "13911882 115 18339083804287233610", "14252887 29 18337953510222463920", "14289901 80 17560507516781870257", "14866123 147 16905820584276542586", "15342816 4 17531516685376523064", "16945 1 18334860515589932917", "17804303 29 18340488863756048708", "17834074 16 18412823551967439734", "1813 80 17458061581678461852", "19107657 162 18410285926269470136", "19141452 34 18343302574320677599", "193927 3 17968105277881965107", "20281475 54 18409174332703836573", "20374829 77 18334857173994483186", "20645477 70 17970623224034165103", "20871998 22 18337392750412459765", "21065199 12 18271800263371329816", "21065201 7 18261384525317724304", "21267235 1 18334022683376344043", "21501925 9 18191297389472032841", "2215653 11 18341888541815458911", "22943178 12 18340754984304076744", "23175994 123 17560517296812708904", "23402539 116 18341884191852611389", "23559900 14 18410006620425720100", "31174 14 18060131089896902616", "3286 77 17988924457502393208", "335352 9 18335986368341624517", "5104073 3 18413105061003066408", "59755656 215 18263359192741396007", "6049 1 18341603794554145008", "7364860 26 18263928920164240508", "9709674 26 18335422434249945850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33224, 10, -2 }, { 95, 10, -1 }, { 244, 10, -2 }, { 96, 10, -2 }, { 491, 10, -2 }, { 44, 10, -2 }, { -21, 10, -2 }, { 639, 10, -2 }, { -21, 10, -2 }, { -5, 10, -2 }, { 9, 10, -2 }, { 78, 10, -2 }, { -25, 10, -2 }, { 184, 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 { 695722, 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 { 1889, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 74, 75, 17, 45, 6, 91, 84, 16, 69, 85, 51, 76, 18, 42, 37, 39, 50, 88, 71, 82, 20, 80, 86, 40, 27, 68, 90, 49, 41, 72, 34, 67, 60, 38, 10, 63, 78, 5, 92, 21, 77, 70, 43, 15, 73, 36, 12, 44, 28, 11, 58, 19, 57, 79, 55, 23, 87, 30, 62, 48, 61, 25, 7, 56, 26, 53, 81, 29, 9, 35, 22, 2, 52, 64, 24, 3, 33, 66, 89, 14, 31, 4, 8, 13, 83, 32, 47, 46, 65, 59, 54 } } } } }, 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 { "18", "1 -0.36", "10 -0.15", "11 0.08", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.14", "17 0.71", "2 -0.23", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.28", "8 0.08" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 9 hydrophobe", "6 2 11 12 15 16 17 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }