PC-Compounds ::= { { id { id cid 60578109 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { o, o, o, n, n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 19, 24, 21, 24, 22, 15, 22, 45, 6, 7, 23, 25, 8, 25, 10, 11, 15, 16, 12, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 42, 43, 17, 18, 19, 44, 20, 46, 21, 21, 47, 23, 48, 49, 50, 51, 26, 27, 28, 29, 52, 30, 53, 31, 54, 31, 55, 56 }, order { single, single, single, single, double, single, single, single, 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, double, single, single, single, double, single, double, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -7965, 10, -4 }, { -5003, 10, -4 }, { 11427, 10, -4 }, { 2104, 10, -3 }, { -13946, 10, -4 }, { -2083, 10, -3 }, { -18588, 10, -4 }, { -29264, 10, -4 }, { 3662, 10, -3 }, { 51042, 10, -4 }, { 36769, 10, -4 }, { 55941, 10, -4 }, { 41237, 10, -4 }, { 55112, 10, -4 }, { 33816, 10, -4 }, { 25448, 10, -4 }, { 13727, 10, -4 }, { 27175, 10, -4 }, { 4032, 10, -4 }, { 17201, 10, -4 }, { 5723, 10, -4 }, { 10708, 10, -4 }, { -1707, 10, -4 }, { -13635, 10, -4 }, { -30331, 10, -4 }, { -40783, 10, -4 }, { -50342, 10, -4 }, { -41399, 10, -4 }, { -60519, 10, -4 }, { -51573, 10, -4 }, { -61133, 10, -4 }, { 52112, 10, -4 }, { 57984, 10, -4 }, { 43848, 10, -4 }, { 27227, 10, -4 }, { 66314, 10, -4 }, { 5003, 10, -3 }, { 34077, 10, -4 }, { 41414, 10, -4 }, { 62514, 10, -4 }, { 5774, 10, -3 }, { 41247, 10, -4 }, { 34345, 10, -4 }, { 11742, 10, -4 }, { 19753, 10, -4 }, { 36066, 10, -4 }, { 18467, 10, -4 }, { -571, 10, -4 }, { -4164, 10, -4 }, { -15719, 10, -4 }, { -23074, 10, -4 }, { -50123, 10, -4 }, { -34115, 10, -4 }, { -67963, 10, -4 }, { -52054, 10, -4 }, { -69054, 10, -4 } }, y { { -18523, 10, -4 }, { -26337, 10, -4 }, { 2855, 10, -3 }, { 2258, 10, -3 }, { 23162, 10, -4 }, { 15251, 10, -4 }, { 23945, 10, -4 }, { 1606, 10, -3 }, { 3737, 10, -4 }, { 416, 10, -4 }, { 2141, 10, -4 }, { -13409, 10, -4 }, { -11786, 10, -4 }, { -15143, 10, -4 }, { 18567, 10, -4 }, { -4522, 10, -4 }, { -7392, 10, -4 }, { -908, 10, -3 }, { -14792, 10, -4 }, { -16559, 10, -4 }, { -19254, 10, -4 }, { 27315, 10, -4 }, { 30722, 10, -4 }, { -25838, 10, -4 }, { 11021, 10, -4 }, { 1989, 10, -4 }, { -1949, 10, -4 }, { -2867, 10, -4 }, { -10745, 10, -4 }, { -11661, 10, -4 }, { -15601, 10, -4 }, { 1442, 10, -4 }, { 7843, 10, -4 }, { 9421, 10, -4 }, { 4496, 10, -4 }, { -14809, 10, -4 }, { -21227, 10, -4 }, { -19398, 10, -4 }, { -12183, 10, -4 }, { -8618, 10, -4 }, { -25432, 10, -4 }, { 25119, 10, -4 }, { 20312, 10, -4 }, { -4025, 10, -4 }, { 22742, 10, -4 }, { -6817, 10, -4 }, { -20051, 10, -4 }, { 28604, 10, -4 }, { 41305, 10, -4 }, { -36088, 10, -4 }, { -21087, 10, -4 }, { 1659, 10, -4 }, { -21, 10, -4 }, { -13816, 10, -4 }, { -15448, 10, -4 }, { -2245, 10, -3 } }, z { { -2257, 10, -4 }, { 20346, 10, -4 }, { 15486, 10, -4 }, { -4823, 10, -4 }, { -285, 10, -4 }, { -8634, 10, -4 }, { 12264, 10, -4 }, { 12365, 10, -4 }, { -3188, 10, -4 }, { 1707, 10, -4 }, { -18688, 10, -4 }, { -2704, 10, -4 }, { -23168, 10, -4 }, { -17827, 10, -4 }, { 177, 10, -4 }, { 3556, 10, -4 }, { -3482, 10, -4 }, { 16744, 10, -4 }, { 2971, 10, -4 }, { 23046, 10, -4 }, { 15879, 10, -4 }, { 3286, 10, -4 }, { -4735, 10, -4 }, { 8805, 10, -4 }, { -257, 10, -4 }, { -4066, 10, -4 }, { 5297, 10, -4 }, { -17126, 10, -4 }, { 1599, 10, -4 }, { -20825, 10, -4 }, { -11463, 10, -4 }, { 12553, 10, -4 }, { -2492, 10, -4 }, { -22918, 10, -4 }, { -23482, 10, -4 }, { 55, 10, -3 }, { 2201, 10, -4 }, { -19882, 10, -4 }, { -34123, 10, -4 }, { -22623, 10, -4 }, { -20528, 10, -4 }, { -452, 10, -3 }, { 1099, 10, -3 }, { -13565, 10, -4 }, { -14892, 10, -4 }, { 22521, 10, -4 }, { 33231, 10, -4 }, { -15409, 10, -4 }, { -3399, 10, -4 }, { 5531, 10, -4 }, { 11699, 10, -4 }, { 15551, 10, -4 }, { -24678, 10, -4 }, { 8887, 10, -4 }, { -30994, 10, -4 }, { -14343, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039C593D00000001" }, { 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 { 714918, 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 { 50903, 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 { "10032420 55 18041268877612112233", "10670039 82 18188494575429500798", "108634 29 18409453617758545796", "11285246 1 17695094113848728558", "11513181 2 18122627145783091014", "11828532 37 18264213689370460591", "12107698 1 18272652350375301356", "12166972 35 18040156227230647741", "13165053 137 14528504787677308535", "14787075 74 18408322198359999885", "14931854 50 18260830384315977070", "15001296 14 18197485441382310495", "17492 54 18040716965481665441", "17909252 39 17194025083372154647", "18603816 31 16336144987238142462", "19311894 1 17912654497095897224", "19319366 153 17822002129828500010", "20028762 73 18272368672196854238", "20775438 99 17840281635083570863", "208703 8 18129933598756065871", "22393880 68 18336538322767597133", "404807 78 16734121222345911507", "463206 1 18265329685314164377", "484989 97 17969794157754454131", "563151 248 17486806024486003225", "6669772 16 18045207486965736048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59545, 10, -2 }, { 1279, 10, -2 }, { 33, 10, -1 }, { 201, 10, -2 }, { 825, 10, -2 }, { 192, 10, -2 }, { 18, 10, -2 }, { -554, 10, -2 }, { 682, 10, -2 }, { -5, 10, -2 }, { -11, 10, -1 }, { -69, 10, -2 }, { -104, 10, -2 }, { -25, 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 { 1299072, 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 { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 117, 112, 130, 57, 94, 100, 170, 119, 34, 89, 128, 33, 60, 105, 55, 29, 136, 127, 143, 28, 70, 99, 69, 149, 162, 39, 92, 101, 175, 56, 104, 141, 80, 145, 103, 166, 138, 49, 73, 152, 65, 32, 121, 108, 51, 43, 63, 160, 4, 113, 161, 169, 96, 146, 5, 53, 165, 24, 74, 64, 111, 37, 31, 38, 132, 147, 131, 83, 171, 76, 48, 67, 102, 107, 44, 174, 110, 139, 9, 168, 88, 7, 52, 78, 158, 148, 90, 153, 106, 6, 2, 123, 36, 42, 17, 140, 71, 163, 125, 40, 120, 109, 155, 134, 177, 47, 10, 164, 66, 81, 68, 59, 93, 50, 46, 167, 142, 156, 16, 61, 41, 144, 150, 116, 157, 58, 27, 19, 77, 54, 75, 62, 135, 18, 20, 114, 137, 45, 122, 3, 35, 11, 95, 159, 26, 87, 25, 172, 124, 86, 12, 118, 129, 84, 8, 154, 82, 97, 173, 22, 91, 23, 14, 21, 115, 176, 85, 126, 98, 15, 79, 13, 151, 133, 72 } } } } }, 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 { "35", "1 -0.36", "15 0.3", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.57", "23 0.32", "24 0.56", "25 0.46", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.73", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "5 0.58", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.14" } }, { 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 { 88, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "3 6 8 25 cation", "5 1 2 19 21 24 rings", "5 5 6 7 8 25 rings", "6 16 17 18 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, 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 2 } } }