PC-Compounds ::= { { id { id cid 71167852 }, 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 }, element { f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 8, 9, 15, 14, 16, 14, 7, 8, 9, 8, 10, 11, 13, 17, 18, 12, 14, 19, 20, 12, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 5251, 10, -4 }, { -35119, 10, -4 }, { 41943, 10, -4 }, { 24771, 10, -4 }, { -14963, 10, -4 }, { 5423, 10, -4 }, { -22078, 10, -4 }, { -1343, 10, -4 }, { -21816, 10, -4 }, { 19981, 10, -4 }, { -143, 10, -3 }, { -15049, 10, -4 }, { -24582, 10, -4 }, { 28832, 10, -4 }, { -41322, 10, -4 }, { 515, 10, -2 }, { -31622, 10, -4 }, { -16376, 10, -4 }, { 21986, 10, -4 }, { 22948, 10, -4 }, { 3722, 10, -4 }, { -19701, 10, -4 }, { -15161, 10, -4 }, { -29637, 10, -4 }, { -30878, 10, -4 }, { -51872, 10, -4 }, { -41061, 10, -4 }, { -37131, 10, -4 }, { 61503, 10, -4 }, { 50243, 10, -4 }, { 50467, 10, -4 } }, y { { 17191, 10, -4 }, { -4721, 10, -4 }, { -3057, 10, -4 }, { 3156, 10, -4 }, { 6556, 10, -4 }, { -6182, 10, -4 }, { 1967, 10, -3 }, { 6006, 10, -4 }, { -5079, 10, -4 }, { -6809, 10, -4 }, { -17817, 10, -4 }, { -17267, 10, -4 }, { 25557, 10, -4 }, { -1599, 10, -4 }, { -17085, 10, -4 }, { 148, 10, -3 }, { 1846, 10, -3 }, { 26898, 10, -4 }, { -932, 10, -4 }, { -17156, 10, -4 }, { -27375, 10, -4 }, { -26701, 10, -4 }, { 27129, 10, -4 }, { 35227, 10, -4 }, { 19021, 10, -4 }, { -14938, 10, -4 }, { -24214, 10, -4 }, { -21256, 10, -4 }, { -239, 10, -4 }, { 12195, 10, -4 }, { -4178, 10, -4 } }, z { { 9792, 10, -4 }, { -2954, 10, -4 }, { 1488, 10, -4 }, { -12603, 10, -4 }, { 3461, 10, -4 }, { 5895, 10, -4 }, { 4079, 10, -4 }, { 6427, 10, -4 }, { -37, 10, -4 }, { 9068, 10, -4 }, { 2394, 10, -4 }, { -569, 10, -4 }, { -9773, 10, -4 }, { -2086, 10, -4 }, { -643, 10, -3 }, { -8152, 10, -4 }, { 9354, 10, -4 }, { 10042, 10, -4 }, { 18109, 10, -4 }, { 11181, 10, -4 }, { 192, 10, -3 }, { -3207, 10, -4 }, { -15137, 10, -4 }, { -889, 10, -3 }, { -15893, 10, -4 }, { -8433, 10, -4 }, { 1882, 10, -4 }, { -1565, 10, -3 }, { -4091, 10, -4 }, { -9976, 10, -4 }, { -1746, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DEF6C00000001" }, { 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 { 402531, 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 { 20297, 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 { "10756046 5 18266460893331476366", "11206711 2 18339632378737026173", "11680986 33 17835516399239007955", "12032990 46 18268989972244688219", "12186901 62 18342740684754374702", "13380535 21 18126850396046783643", "14115302 16 18115870865773155422", "14420673 8 9005966144916509500", "14614273 12 18336829676268730413", "14911166 2 18340482361228602351", "15775835 57 18115594738257393024", "16752209 62 18410281506616565691", "16945 1 18339630213994647739", "18186145 218 18201718414719784336", "20300324 65 18412266146552852158", "20645476 183 17894627097298501691", "20871999 31 18342175552936623796", "21029758 27 18263931093506862731", "21501502 16 18191296083754508803", "22182313 1 18198032933268970281", "22926399 65 18339360764820805704", "2334 1 17835229430862001531", "23402539 116 18412541024386157806", "23557571 272 18060146427098268884", "23559900 14 18130224845052256730", "23598291 2 17678165006540671698", "2748010 2 17979622765346497219", "3268164 11 18341607118309816508", "53812653 8 18335416850845195587", "559249 180 18264485084406898698", "7364860 26 17700406163638353040", "77492 1 17967809414880630066" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30439, 10, -2 }, { 751, 10, -2 }, { 219, 10, -2 }, { 99, 10, -2 }, { 741, 10, -2 }, { 85, 10, -2 }, { -7, 10, -2 }, { -66, 10, -2 }, { -275, 10, -2 }, { -266, 10, -2 }, { -22, 10, -2 }, { 25, 10, -2 }, { 2, 10, -1 }, { -32, 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 { 625934, 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 { 1777, 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, 73, 61, 78, 52, 36, 53, 59, 75, 63, 2, 68, 58, 74, 18, 50, 64, 62, 71, 67, 37, 60, 27, 76, 72, 39, 25, 35, 77, 19, 56, 46, 28, 69, 7, 66, 24, 51, 44, 47, 40, 54, 57, 23, 38, 30, 70, 65, 49, 42, 5, 14, 29, 3, 32, 45, 31, 34, 55, 13, 17, 6, 41, 26, 33, 4, 15, 10, 16, 43, 21, 48, 8, 9, 20, 12, 11, 22 } } } } }, 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 { "17", "1 -0.19", "10 0.2", "11 -0.15", "12 -0.15", "14 0.66", "15 0.28", "16 0.28", "2 -0.36", "21 0.15", "22 0.15", "3 -0.43", "4 -0.57", "5 -0.14", "6 -0.14", "7 0.14", "8 0.19", "9 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 { 5, 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 { "4", "1 13 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 5 6 8 9 11 12 rings" } } }, 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 } } }