PC-Compounds ::= { { id { id cid 2231322 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 9, 13, 11, 17, 15, 16, 10, 19, 10, 11, 20, 9, 11, 9, 10, 12, 13, 26, 22, 16, 18, 21, 18, 19, 23, 19, 27, 28, 29, 30, 31, 32, 24, 33, 34, 35, 36, 25, 37, 25, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6906, 10, -4 }, { 21192, 10, -4 }, { -16317, 10, -4 }, { 33142, 10, -4 }, { 1089, 10, -4 }, { 27929, 10, -4 }, { 14777, 10, -4 }, { 20685, 10, -4 }, { 14773, 10, -4 }, { 27856, 10, -4 }, { 21191, 10, -4 }, { 18724, 10, -4 }, { 11375, 10, -4 }, { -28741, 10, -4 }, { -13153, 10, -4 }, { -26037, 10, -4 }, { 3399, 10, -4 }, { -20083, 10, -4 }, { -2665, 10, -4 }, { 35108, 10, -4 }, { -38552, 10, -4 }, { 7238, 10, -4 }, { -32463, 10, -4 }, { -45193, 10, -4 }, { -42181, 10, -4 }, { 2251, 10, -3 }, { 155, 10, -3 }, { -1315, 10, -4 }, { -19291, 10, -4 }, { 40057, 10, -4 }, { 28033, 10, -4 }, { 42707, 10, -4 }, { -40996, 10, -4 }, { 10813, 10, -4 }, { -3675, 10, -4 }, { 11326, 10, -4 }, { -30066, 10, -4 }, { -52799, 10, -4 }, { -4749, 10, -3 } }, y { { -24705, 10, -4 }, { 26106, 10, -4 }, { 10705, 10, -4 }, { -7075, 10, -4 }, { 36511, 10, -4 }, { 8091, 10, -4 }, { 874, 10, -4 }, { -14725, 10, -4 }, { -11341, 10, -4 }, { -4531, 10, -4 }, { 10096, 10, -4 }, { -28437, 10, -4 }, { -35037, 10, -4 }, { 5431, 10, -4 }, { 18614, 10, -4 }, { 2447, 10, -4 }, { 28969, 10, -4 }, { 16163, 10, -4 }, { 28657, 10, -4 }, { 19275, 10, -4 }, { -2078, 10, -4 }, { -49234, 10, -4 }, { -7594, 10, -4 }, { -12245, 10, -4 }, { -14936, 10, -4 }, { -33214, 10, -4 }, { 38971, 10, -4 }, { 21946, 10, -4 }, { 21202, 10, -4 }, { 16159, 10, -4 }, { 27272, 10, -4 }, { 23006, 10, -4 }, { -104, 10, -4 }, { -54557, 10, -4 }, { -50133, 10, -4 }, { -54338, 10, -4 }, { -9626, 10, -4 }, { -18127, 10, -4 }, { -22889, 10, -4 } }, z { { -15635, 10, -4 }, { -15106, 10, -4 }, { -9038, 10, -4 }, { 21777, 10, -4 }, { 7342, 10, -4 }, { 4542, 10, -4 }, { -14338, 10, -4 }, { 3531, 10, -4 }, { -8452, 10, -4 }, { 10994, 10, -4 }, { -7755, 10, -4 }, { 6857, 10, -4 }, { -2743, 10, -4 }, { 9078, 10, -4 }, { 124, 10, -3 }, { -4237, 10, -4 }, { -15352, 10, -4 }, { 12462, 10, -4 }, { -1375, 10, -4 }, { 10711, 10, -4 }, { 15785, 10, -4 }, { -3022, 10, -4 }, { -11457, 10, -4 }, { 8784, 10, -4 }, { -4592, 10, -4 }, { 15808, 10, -4 }, { -19424, 10, -4 }, { -22257, 10, -4 }, { 2199, 10, -3 }, { 19948, 10, -4 }, { 1308, 10, -3 }, { 3779, 10, -4 }, { 26178, 10, -4 }, { 5857, 10, -4 }, { -3248, 10, -4 }, { -11808, 10, -4 }, { -21826, 10, -4 }, { 13854, 10, -4 }, { -9766, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00220C1A00000001" }, { 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 { 487857, 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 { 35709, 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 { "10064457 181 17690018029730182837", "10165383 225 11959155514652093721", "10764073 3 11171312613175554558", "1100329 8 17907007731719158128", "12553582 1 18410586088923140277", "12712778 12 16314701086722292754", "128993 33 10879407535413088715", "13140716 1 18195532493608468963", "14178342 30 18341335487567342817", "14223421 5 18125151645870268262", "14251757 17 17608904527429545653", "14251757 5 16755521712209268422", "14787075 74 17486768855433308849", "14848160 33 18041281045259327547", "14863182 85 18337405923208850140", "151778 21 11023825115204677059", "15475509 84 17178834243328219722", "17138139 8 17194312051601163103", "18981168 100 11527077024376010269", "21315764 371 17702662310402046859", "21421861 104 18263668232860670145", "23559900 14 18263936453367487997", "238 59 18045799028600491873", "3797600 57 17346311635205395520", "392239 28 17987218105624037968", "4409770 3 16607450464190359262", "469060 322 17334432481630163930", "484985 159 15003822788512271850", "6287921 2 18272663319832876151", "7097593 13 17981336594599365507", "7226269 152 15311242429713357084", "81228 2 17903076629710048253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49462, 10, -2 }, { 661, 10, -2 }, { 505, 10, -2 }, { 168, 10, -2 }, { 629, 10, -2 }, { 331, 10, -2 }, { 12, 10, -2 }, { 68, 10, -2 }, { 237, 10, -2 }, { -287, 10, -2 }, { -94, 10, -2 }, { -51, 10, -2 }, { -25, 10, -2 }, { -63, 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 { 1070661, 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 { 2758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 69, 47, 186, 164, 113, 203, 62, 53, 172, 79, 133, 7, 98, 168, 12, 148, 10, 197, 55, 176, 188, 205, 43, 88, 17, 33, 182, 195, 67, 206, 145, 90, 75, 30, 170, 110, 201, 120, 24, 108, 163, 38, 137, 81, 174, 134, 3, 194, 74, 166, 165, 161, 94, 21, 115, 128, 95, 119, 141, 139, 100, 144, 97, 199, 102, 196, 18, 73, 135, 101, 146, 51, 209, 118, 192, 14, 107, 61, 9, 2, 70, 181, 167, 11, 155, 49, 177, 116, 169, 99, 175, 5, 91, 65, 105, 153, 138, 159, 109, 60, 198, 20, 123, 19, 103, 136, 44, 185, 72, 147, 111, 84, 143, 4, 178, 149, 29, 104, 57, 6, 156, 171, 39, 82, 46, 157, 89, 78, 129, 85, 117, 124, 22, 71, 125, 92, 45, 213, 68, 204, 158, 154, 25, 184, 34, 122, 140, 23, 26, 42, 93, 211, 83, 132, 48, 54, 63, 162, 80, 28, 208, 151, 150, 212, 183, 190, 180, 126, 207, 36, 40, 56, 173, 8, 152, 121, 86, 41, 13, 32, 193, 200, 112, 64, 96, 77, 27, 142, 210, 187, 76, 131, 66, 15, 160, 114, 35, 202, 189, 127, 50, 59, 179, 16, 37, 191, 87, 52, 130, 31, 58 } } } } }, 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 -0.08", "10 0.72", "11 0.65", "12 -0.15", "13 -0.14", "15 0.05", "16 0.14", "17 0.29", "18 -0.15", "19 0.59", "2 -0.37", "20 0.3", "21 -0.15", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "29 0.15", "3 -0.28", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.58", "8 -0.09", "9 0.17" } }, { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 8 9 12 13 rings", "5 3 14 15 16 18 rings", "6 14 16 21 23 24 25 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 } } }