PC-Compounds ::= { { id { id cid 60256020 }, 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, 57 }, element { s, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 2, 3, 5, 14, 23, 9, 10, 11, 12, 13, 18, 23, 47, 25, 28, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 38, 39, 16, 17, 40, 41, 42, 18, 43, 19, 44, 20, 20, 45, 46, 22, 23, 48, 49, 24, 50, 51, 25, 52, 53, 26, 27, 54, 29, 55, 29, 56, 57 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, 57 }, conformers { { x { { 34537, 10, -4 }, { 457, 10, -2 }, { 3005, 10, -3 }, { -29555, 10, -4 }, { 3729, 10, -3 }, { 35267, 10, -4 }, { -16144, 10, -4 }, { -32717, 10, -4 }, { 40411, 10, -4 }, { 27238, 10, -4 }, { 45283, 10, -4 }, { 32363, 10, -4 }, { 39839, 10, -4 }, { 20719, 10, -4 }, { 42237, 10, -4 }, { 7746, 10, -4 }, { 22776, 10, -4 }, { -317, 10, -3 }, { 1186, 10, -3 }, { -1113, 10, -4 }, { -40407, 10, -4 }, { -52547, 10, -4 }, { -28204, 10, -4 }, { -50559, 10, -4 }, { -46058, 10, -4 }, { -55565, 10, -4 }, { -51092, 10, -4 }, { -28745, 10, -4 }, { -37441, 10, -4 }, { 31522, 10, -4 }, { 4829, 10, -3 }, { 25647, 10, -4 }, { 17674, 10, -4 }, { 47136, 10, -4 }, { 54847, 10, -4 }, { 41329, 10, -4 }, { 24664, 10, -4 }, { 48959, 10, -4 }, { 32089, 10, -4 }, { 33852, 10, -4 }, { 5146, 10, -3 }, { 43292, 10, -4 }, { 6054, 10, -4 }, { 32785, 10, -4 }, { 13476, 10, -4 }, { -9022, 10, -4 }, { -16791, 10, -4 }, { -37812, 10, -4 }, { -43166, 10, -4 }, { -55337, 10, -4 }, { -61033, 10, -4 }, { -59886, 10, -4 }, { -4315, 10, -3 }, { -66193, 10, -4 }, { -58229, 10, -4 }, { -18001, 10, -4 }, { -33726, 10, -4 } }, y { { -15875, 10, -4 }, { -24155, 10, -4 }, { -15597, 10, -4 }, { -26159, 10, -4 }, { 181, 10, -4 }, { 25812, 10, -4 }, { -18622, 10, -4 }, { 1356, 10, -3 }, { 1722, 10, -4 }, { 10225, 10, -4 }, { 15954, 10, -4 }, { 24292, 10, -4 }, { 39395, 10, -4 }, { -20127, 10, -4 }, { 41313, 10, -4 }, { -17705, 10, -4 }, { -25899, 10, -4 }, { -21054, 10, -4 }, { -29252, 10, -4 }, { -26827, 10, -4 }, { -17237, 10, -4 }, { -13048, 10, -4 }, { -2128, 10, -3 }, { -163, 10, -4 }, { 11782, 10, -4 }, { 20168, 10, -4 }, { 31081, 10, -4 }, { 24273, 10, -4 }, { 33242, 10, -4 }, { -165, 10, -4 }, { -5302, 10, -4 }, { 9392, 10, -4 }, { 8634, 10, -4 }, { 16534, 10, -4 }, { 17628, 10, -4 }, { 26333, 10, -4 }, { 3149, 10, -3 }, { 41909, 10, -4 }, { 46518, 10, -4 }, { 37585, 10, -4 }, { 36515, 10, -4 }, { 52002, 10, -4 }, { -13182, 10, -4 }, { -27865, 10, -4 }, { -33744, 10, -4 }, { -29708, 10, -4 }, { -14456, 10, -4 }, { -9399, 10, -4 }, { -26042, 10, -4 }, { -21136, 10, -4 }, { -11646, 10, -4 }, { 2254, 10, -4 }, { -1971, 10, -4 }, { 18382, 10, -4 }, { 37884, 10, -4 }, { 25506, 10, -4 }, { 4168, 10, -3 } }, z { { -1308, 10, -3 }, { -9046, 10, -4 }, { -26837, 10, -4 }, { 13817, 10, -4 }, { -7801, 10, -4 }, { 5077, 10, -4 }, { -3969, 10, -4 }, { 1706, 10, -4 }, { 6692, 10, -4 }, { -12301, 10, -4 }, { 9376, 10, -4 }, { -925, 10, -3 }, { 7984, 10, -4 }, { -2949, 10, -4 }, { 22864, 10, -4 }, { -7467, 10, -4 }, { 9582, 10, -4 }, { 546, 10, -4 }, { 17595, 10, -4 }, { 13078, 10, -4 }, { -5469, 10, -4 }, { 2887, 10, -4 }, { 2625, 10, -4 }, { 11012, 10, -4 }, { 2969, 10, -4 }, { -2623, 10, -4 }, { -9987, 10, -4 }, { -5521, 10, -4 }, { -11512, 10, -4 }, { 12797, 10, -4 }, { 9603, 10, -4 }, { -23099, 10, -4 }, { -7213, 10, -4 }, { 20148, 10, -4 }, { 4244, 10, -4 }, { -15256, 10, -4 }, { -12282, 10, -4 }, { 2425, 10, -4 }, { 4896, 10, -4 }, { 28846, 10, -4 }, { 26276, 10, -4 }, { 2504, 10, -3 }, { -17208, 10, -4 }, { 13318, 10, -4 }, { 27352, 10, -4 }, { 19856, 10, -4 }, { -13231, 10, -4 }, { -12662, 10, -4 }, { -11412, 10, -4 }, { 9747, 10, -4 }, { -3928, 10, -4 }, { 16264, 10, -4 }, { 18905, 10, -4 }, { -1394, 10, -4 }, { -14535, 10, -4 }, { -6415, 10, -4 }, { -17213, 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 "03976F1400000003" }, { 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 { 547659, 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 { 4569, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10439779 11 18120362160477524216", "10842077 115 18118092849940378653", "10864689 126 17976259036859223437", "11331351 85 17396684398907345354", "12925494 130 18191021193538357757", "13561361 72 18260830414513058373", "14251764 38 18335702788166118268", "14739800 52 18261944202585661971", "15475509 84 17175730944614516274", "16067690 210 17895464951334710417", "21315764 268 18411983546569244015", "21388113 180 18270114755022320616", "21475661 188 18410572890367404846", "21734292 116 18409449211027362401", "22393880 68 18336552594985690847", "23516275 100 18122618620632269653", "23559900 14 18127131870813127951", "24941158 1 17489322862362990308", "2838139 119 18200025295788550358", "3298306 158 18411130338441944153", "338550 245 18259709990473000196", "376196 1 18199465640180566314", "46194498 28 18059867167961297391", "4742675 86 18192687129040567069", "5047190 48 17833833050784087140", "508180 173 18264505996349254178", "508706 21 18261116270535148237", "6086070 43 18339921489939411294", "6176135 31 18265335199678477393", "9543594 6 18261959552724794805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56312, 10, -2 }, { 1338, 10, -2 }, { 572, 10, -2 }, { 17, 10, -1 }, { 956, 10, -2 }, { 379, 10, -2 }, { 3, 10, -2 }, { 971, 10, -2 }, { -29, 10, -2 }, { -242, 10, -2 }, { -157, 10, -2 }, { -182, 10, -2 }, { 4, 10, -2 }, { 387, 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 { 1160552, 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 { 3231, 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 { 3, 122, 136, 22, 146, 185, 170, 13, 124, 195, 132, 145, 43, 167, 63, 68, 161, 164, 102, 111, 36, 12, 114, 160, 193, 150, 74, 81, 6, 64, 147, 76, 182, 94, 86, 155, 131, 127, 187, 121, 153, 38, 104, 156, 183, 197, 168, 44, 157, 80, 53, 75, 175, 41, 57, 105, 189, 179, 95, 191, 180, 77, 108, 96, 40, 129, 71, 165, 61, 110, 137, 188, 203, 78, 29, 19, 82, 166, 90, 112, 73, 134, 103, 62, 154, 47, 118, 126, 16, 66, 204, 138, 79, 184, 141, 45, 178, 92, 171, 28, 151, 199, 7, 97, 119, 83, 24, 163, 140, 125, 202, 35, 52, 158, 169, 148, 115, 54, 176, 56, 4, 55, 42, 100, 192, 139, 152, 17, 120, 65, 117, 69, 14, 113, 11, 186, 59, 174, 72, 34, 190, 172, 98, 87, 32, 196, 58, 201, 116, 130, 88, 39, 67, 51, 135, 142, 106, 194, 27, 33, 91, 23, 123, 128, 198, 159, 70, 10, 144, 20, 37, 15, 49, 143, 177, 181, 99, 200, 25, 107, 1, 89, 109, 31, 149, 46, 26, 21, 162, 85, 84, 5, 30, 9, 101, 2, 50, 93, 173, 8, 133, 60, 48, 18 } } } } }, 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 { "36", "1 1.45", "10 0.36", "11 0.27", "12 0.27", "13 0.27", "14 -0.01", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.06", "23 0.57", "24 0.14", "25 0.17", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.65", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "5 -0.85", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.81", "7 -0.55", "8 -0.62", "9 0.36" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "6 14 16 17 18 19 20 rings", "6 5 6 9 10 11 12 rings", "6 8 25 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 6 } } }