PC-Compounds ::= { { id { id cid 53301266 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 31, 17, 19, 24, 32, 27, 34, 28, 35, 9, 11, 17, 9, 10, 13, 19, 12, 36, 14, 37, 38, 15, 16, 39, 14, 23, 18, 25, 24, 20, 40, 41, 21, 42, 43, 18, 26, 22, 44, 45, 22, 46, 47, 48, 49, 27, 50, 28, 29, 51, 30, 52, 28, 30, 53, 54, 33, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 12, below 36, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 5309, 10, -4 }, { 27227, 10, -4 }, { 23003, 10, -4 }, { -41165, 10, -4 }, { -28552, 10, -4 }, { -48161, 10, -4 }, { 16288, 10, -4 }, { 261, 10, -3 }, { 5275, 10, -4 }, { -12202, 10, -4 }, { 24055, 10, -4 }, { -8254, 10, -4 }, { 4815, 10, -4 }, { -18204, 10, -4 }, { 22544, 10, -4 }, { 38745, 10, -4 }, { 19109, 10, -4 }, { 122, 10, -2 }, { 11682, 10, -4 }, { 31111, 10, -4 }, { 47298, 10, -4 }, { 45748, 10, -4 }, { -11631, 10, -4 }, { -31615, 10, -4 }, { -246, 10, -4 }, { 13899, 10, -4 }, { -2512, 10, -3 }, { -35046, 10, -4 }, { 1481, 10, -4 }, { 8464, 10, -4 }, { 12839, 10, -4 }, { -4659, 10, -3 }, { 4442, 10, -4 }, { -17912, 10, -4 }, { -53444, 10, -4 }, { 7328, 10, -4 }, { -13019, 10, -4 }, { -17526, 10, -4 }, { 20314, 10, -4 }, { 25588, 10, -4 }, { 12432, 10, -4 }, { 43022, 10, -4 }, { 39603, 10, -4 }, { 27272, 10, -4 }, { 30334, 10, -4 }, { 57826, 10, -4 }, { 44403, 10, -4 }, { 49983, 10, -4 }, { 51467, 10, -4 }, { -3943, 10, -4 }, { -5632, 10, -4 }, { 19547, 10, -4 }, { -2608, 10, -4 }, { 9839, 10, -4 }, { 21999, 10, -4 }, { 15464, 10, -4 }, { -51458, 10, -4 }, { -38757, 10, -4 }, { -54068, 10, -4 }, { 9905, 10, -4 }, { -4845, 10, -4 }, { 1583, 10, -4 }, { -11115, 10, -4 }, { -12669, 10, -4 }, { -2243, 10, -3 }, { -52874, 10, -4 }, { -48069, 10, -4 }, { -63948, 10, -4 } }, y { { 3542, 10, -3 }, { -9825, 10, -4 }, { 20598, 10, -4 }, { 9757, 10, -4 }, { -36203, 10, -4 }, { -16748, 10, -4 }, { -6435, 10, -4 }, { 14619, 10, -4 }, { -239, 10, -4 }, { 1684, 10, -3 }, { -16326, 10, -4 }, { -651, 10, -3 }, { 17067, 10, -4 }, { 3319, 10, -4 }, { -3009, 10, -3 }, { -12091, 10, -4 }, { -3597, 10, -4 }, { 8078, 10, -4 }, { 23636, 10, -4 }, { -40605, 10, -4 }, { -22633, 10, -4 }, { -36352, 10, -4 }, { -19816, 10, -4 }, { 115, 10, -4 }, { 28657, 10, -4 }, { 10404, 10, -4 }, { -23145, 10, -4 }, { -13252, 10, -4 }, { 30942, 10, -4 }, { 21755, 10, -4 }, { 44981, 10, -4 }, { 127, 10, -2 }, { 57424, 10, -4 }, { -4568, 10, -3 }, { -16765, 10, -4 }, { -819, 10, -4 }, { 19052, 10, -4 }, { 24571, 10, -4 }, { -17148, 10, -4 }, { -30032, 10, -4 }, { -33904, 10, -4 }, { -10309, 10, -4 }, { -2594, 10, -4 }, { -4228, 10, -3 }, { -50159, 10, -4 }, { -19601, 10, -4 }, { -23259, 10, -4 }, { -36089, 10, -4 }, { -43786, 10, -4 }, { -27173, 10, -4 }, { 36149, 10, -4 }, { 3521, 10, -4 }, { 39907, 10, -4 }, { 235, 10, -2 }, { 47519, 10, -4 }, { 40706, 10, -4 }, { 3854, 10, -4 }, { 16268, 10, -4 }, { 2059, 10, -3 }, { 64966, 10, -4 }, { 55007, 10, -4 }, { 61705, 10, -4 }, { -43757, 10, -4 }, { -4634, 10, -3 }, { -55492, 10, -4 }, { -6754, 10, -4 }, { -23931, 10, -4 }, { -19758, 10, -4 } }, z { { 14056, 10, -4 }, { -19965, 10, -4 }, { 15023, 10, -4 }, { 4903, 10, -4 }, { -286, 10, -4 }, { 799, 10, -4 }, { 184, 10, -4 }, { 356, 10, -3 }, { 7429, 10, -4 }, { 7999, 10, -4 }, { 7259, 10, -4 }, { 5064, 10, -4 }, { -11304, 10, -4 }, { 5585, 10, -4 }, { 729, 10, -4 }, { 7993, 10, -4 }, { -13142, 10, -4 }, { -19159, 10, -4 }, { 11514, 10, -4 }, { 7734, 10, -4 }, { 14973, 10, -4 }, { 8473, 10, -4 }, { 3151, 10, -4 }, { 4255, 10, -4 }, { -17494, 10, -4 }, { -32909, 10, -4 }, { 1653, 10, -4 }, { 2214, 10, -4 }, { -31151, 10, -4 }, { -38879, 10, -4 }, { 21585, 10, -4 }, { 17781, 10, -4 }, { 23552, 10, -4 }, { -742, 10, -4 }, { -12438, 10, -4 }, { 18213, 10, -4 }, { 18718, 10, -4 }, { 2406, 10, -4 }, { 17547, 10, -4 }, { -9776, 10, -4 }, { 728, 10, -4 }, { -193, 10, -3 }, { 13414, 10, -4 }, { 17874, 10, -4 }, { 2418, 10, -4 }, { 14735, 10, -4 }, { 25536, 10, -4 }, { -1644, 10, -4 }, { 14139, 10, -4 }, { 3497, 10, -4 }, { -11749, 10, -4 }, { -39146, 10, -4 }, { -35715, 10, -4 }, { -49508, 10, -4 }, { 16135, 10, -4 }, { 31326, 10, -4 }, { 22008, 10, -4 }, { 2454, 10, -3 }, { 16615, 10, -4 }, { 29284, 10, -4 }, { 28827, 10, -4 }, { 13888, 10, -4 }, { -9116, 10, -4 }, { 8853, 10, -4 }, { -2543, 10, -4 }, { -16828, 10, -4 }, { -18729, 10, -4 }, { -1193, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D501200000001" }, { 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 { 1313177, 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 { 51063, 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 { "11387372 6 17187830456647571672", "11578080 2 18188195516867833996", "11582403 64 16551994958960845336", "12156800 1 16302279066301544452", "12160290 23 17686077001787940034", "12422481 6 17251200318938485489", "12788726 201 17981349810013073968", "13004483 165 17822854156913594406", "13009979 54 18192450592158850843", "13140716 1 18268436728758899451", "14955137 171 18267038158822235683", "15484559 13 14745464528844695903", "15775530 1 17829846033048762152", "1813 80 17749675082326783866", "19319366 153 17758441638847990787", "20600515 1 18338239271445089174", "20602899 9 16891710551440956324", "22149856 69 17901958762400235611", "23419403 2 18120621791234561220", "23559900 14 18197484324095195675", "24893989 43 15323918665153550991", "25222932 49 17053008306294501751", "376196 1 16695554885249053857", "4409770 3 17682661940041285871", "469060 322 16809848715260487344", "6669772 16 16695002926270241756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68009, 10, -2 }, { 744, 10, -2 }, { 665, 10, -2 }, { 285, 10, -2 }, { 44, 10, -2 }, { 313, 10, -2 }, { -288, 10, -2 }, { -987, 10, -2 }, { 297, 10, -2 }, { -115, 10, -2 }, { 271, 10, -2 }, { 52, 10, -2 }, { 466, 10, -2 }, { -152, 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 { 1485757, 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 { 3684, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 8, 2, 6, 10, 4, 7, 5, 9 } } } } }, 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 { "34", "1 -0.43", "10 0.14", "11 0.3", "12 -0.14", "13 -0.14", "14 -0.14", "17 0.54", "18 0.09", "19 0.66", "2 -0.57", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "32 0.28", "34 0.28", "35 0.28", "4 -0.36", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "7 -0.66", "8 0.2", "9 0.44" } }, { 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 { 86, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 8 9 10 12 14 rings", "6 11 15 16 20 21 22 rings", "6 12 14 23 24 27 28 rings", "6 13 18 25 26 29 30 rings", "6 7 8 9 13 17 18 rings" } } }, count { heavy-atom 35, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }