PC-Compounds ::= { { id { id cid 70627081 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 5, 7, 7, 5, 8, 9, 16, 6, 7, 10, 17, 18, 19, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 29, 14, 30, 15, 31, 15, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 10, below 17, parity clockwise, 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 { { 18473, 10, -4 }, { 3018, 10, -4 }, { 42529, 10, -4 }, { -4407, 10, -4 }, { 29022, 10, -4 }, { -18677, 10, -4 }, { 5764, 10, -4 }, { 44526, 10, -4 }, { 53916, 10, -4 }, { -2209, 10, -4 }, { -25745, 10, -4 }, { -24702, 10, -4 }, { -38842, 10, -4 }, { -37798, 10, -4 }, { -44868, 10, -4 }, { 42703, 10, -4 }, { -2533, 10, -4 }, { 27872, 10, -4 }, { 28449, 10, -4 }, { 54235, 10, -4 }, { 36805, 10, -4 }, { 44157, 10, -4 }, { 52767, 10, -4 }, { 6359, 10, -3 }, { 54191, 10, -4 }, { -1599, 10, -4 }, { -10141, 10, -4 }, { 7267, 10, -4 }, { -2132, 10, -3 }, { -19298, 10, -4 }, { -44335, 10, -4 }, { -42488, 10, -4 }, { -5506, 10, -3 } }, y { { -2587, 10, -4 }, { 11488, 10, -4 }, { -1201, 10, -4 }, { -7303, 10, -4 }, { 4876, 10, -4 }, { -2663, 10, -4 }, { 1813, 10, -4 }, { -1118, 10, -4 }, { 6286, 10, -4 }, { -21828, 10, -4 }, { -7333, 10, -4 }, { 6265, 10, -4 }, { -3074, 10, -4 }, { 10525, 10, -4 }, { 5855, 10, -4 }, { -11676, 10, -4 }, { -6714, 10, -4 }, { 4644, 10, -4 }, { 15299, 10, -4 }, { -5437, 10, -4 }, { -7017, 10, -4 }, { 9076, 10, -4 }, { 5942, 10, -4 }, { 1788, 10, -4 }, { 16802, 10, -4 }, { -22875, 10, -4 }, { -28405, 10, -4 }, { -25622, 10, -4 }, { -14137, 10, -4 }, { 9999, 10, -4 }, { -6673, 10, -4 }, { 17484, 10, -4 }, { 918, 10, -3 } }, z { { -1054, 10, -4 }, { 8612, 10, -4 }, { 992, 10, -4 }, { -5117, 10, -4 }, { 4873, 10, -4 }, { -2694, 10, -4 }, { 163, 10, -3 }, { -14179, 10, -4 }, { 7885, 10, -4 }, { -797, 10, -4 }, { 8386, 10, -4 }, { -11555, 10, -4 }, { 10607, 10, -4 }, { -9335, 10, -4 }, { 1745, 10, -4 }, { 426, 10, -3 }, { -15926, 10, -4 }, { 15778, 10, -4 }, { 1498, 10, -4 }, { -16831, 10, -4 }, { -19224, 10, -4 }, { -18171, 10, -4 }, { 1877, 10, -3 }, { 5409, 10, -4 }, { 4834, 10, -4 }, { 10093, 10, -4 }, { -4523, 10, -4 }, { -4799, 10, -4 }, { 15591, 10, -4 }, { -20212, 10, -4 }, { 19258, 10, -4 }, { -16229, 10, -4 }, { 3479, 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 "0435AF0900000001" }, { 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 { 296281, 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 { "10014705 185 18201710812574701640", "10912923 1 16008751325032175312", "11401426 45 17418088823734509648", "12251169 10 17240204335287912167", "13167823 11 16153421740683803184", "13214271 11 18113897157113452703", "13675066 3 18334294288375640818", "13897977 58 17022911154835568605", "14123238 8 17458064871823727236", "14251718 22 12823290230642651888", "14528608 73 15123220087939648960", "14943859 89 18272931630650097071", "15219456 202 18115589240862862423", "15375358 24 17917710232249185310", "17834072 33 16081093705197463398", "18186145 218 18201998841518421298", "18222031 100 8070023359391184514", "19026448 5 16443065010688680986", "200 152 13470688148490897324", "20279233 1 17918277576033362798", "20300324 65 14908180854626103307", "20645477 56 18409161147634103876", "20645477 70 16773805766756806494", "22485316 2 14836122156908226108", "23175994 123 18272376377552669353", "23402539 116 13182741412243235889", "23559900 14 17678461866085442118", "2916195 48 18202273736653006392", "366044 4 18343017800339650023", "633830 44 17917997161196064940", "6430166 295 18334853922450675284", "77779 3 16950282901456998392", "81228 2 17762039344031876059", "9971528 1 16917350334057353816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 106, 10, -1 }, { 127, 10, -2 }, { 114, 10, -2 }, { 882, 10, -2 }, { 51, 10, -2 }, { 11, 10, -2 }, { -265, 10, -2 }, { -9, 10, -1 }, { -7, 10, -1 }, { 15, 10, -2 }, { 27, 10, -2 }, { -11, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 597438, 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 { 1748, 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, 61, 28, 105, 117, 38, 109, 71, 112, 118, 84, 115, 83, 88, 119, 81, 62, 77, 26, 94, 127, 60, 108, 7, 67, 102, 44, 69, 122, 25, 6, 11, 70, 132, 91, 49, 9, 21, 43, 64, 110, 121, 74, 59, 22, 76, 116, 55, 12, 52, 103, 114, 73, 41, 45, 131, 54, 39, 78, 89, 107, 126, 19, 37, 14, 34, 58, 35, 10, 75, 57, 4, 87, 2, 92, 66, 30, 123, 120, 5, 82, 111, 27, 3, 15, 50, 32, 23, 42, 90, 47, 96, 68, 13, 36, 86, 53, 128, 20, 124, 101, 98, 63, 129, 18, 16, 79, 113, 24, 85, 48, 33, 99, 51, 100, 8, 31, 65, 104, 17, 29, 130, 95, 56, 40, 106, 46, 80, 97, 125, 72, 93 } } } } }, 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 { "16", "1 -0.43", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.57", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.2", "5 0.28", "6 -0.14", "7 0.66" } }, { 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 10 hydrophobe", "1 2 acceptor", "3 3 8 9 hydrophobe", "6 6 11 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }