PC-Compounds ::= { { id { id cid 56593288 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 30, 24, 31, 25, 32, 12, 13, 14, 15, 16, 19, 11, 14, 11, 18, 9, 10, 11, 33, 10, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 18, 20, 21, 22, 46, 47, 23, 48, 24, 49, 25, 26, 24, 27, 28, 50, 29, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 34108, 10, -4 }, { 59289, 10, -4 }, { -5389, 10, -3 }, { 1558, 10, -4 }, { -25619, 10, -4 }, { 1551, 10, -3 }, { 39464, 10, -4 }, { 29712, 10, -4 }, { 37778, 10, -4 }, { 22861, 10, -4 }, { 28102, 10, -4 }, { -4577, 10, -4 }, { -7776, 10, -4 }, { 14496, 10, -4 }, { -15883, 10, -4 }, { -18989, 10, -4 }, { 25426, 10, -4 }, { 3809, 10, -3 }, { -36651, 10, -4 }, { 2411, 10, -3 }, { 49272, 10, -4 }, { -49002, 10, -4 }, { 35453, 10, -4 }, { 48046, 10, -4 }, { -57037, 10, -4 }, { -52375, 10, -4 }, { -68446, 10, -4 }, { -63786, 10, -4 }, { -71822, 10, -4 }, { 20822, 10, -4 }, { 64416, 10, -4 }, { -62662, 10, -4 }, { 30382, 10, -4 }, { 42002, 10, -4 }, { 43822, 10, -4 }, { 18886, 10, -4 }, { 17158, 10, -4 }, { -8433, 10, -4 }, { 2854, 10, -4 }, { -2498, 10, -4 }, { -11974, 10, -4 }, { -20772, 10, -4 }, { -11688, 10, -4 }, { -14836, 10, -4 }, { -26063, 10, -4 }, { -39438, 10, -4 }, { -3375, 10, -3 }, { 14111, 10, -4 }, { 59216, 10, -4 }, { -46213, 10, -4 }, { -75157, 10, -4 }, { -66414, 10, -4 }, { -80705, 10, -4 }, { 21647, 10, -4 }, { 15252, 10, -4 }, { 15547, 10, -4 }, { 73322, 10, -4 }, { 67251, 10, -4 }, { 57031, 10, -4 }, { -58644, 10, -4 }, { -72691, 10, -4 }, { -62821, 10, -4 } }, y { { -35999, 10, -4 }, { -24253, 10, -4 }, { 2135, 10, -4 }, { 2876, 10, -4 }, { -5804, 10, -4 }, { 2163, 10, -3 }, { 19035, 10, -4 }, { 41125, 10, -4 }, { 47817, 10, -4 }, { 49426, 10, -4 }, { 26292, 10, -4 }, { -1, 10, -4 }, { 6152, 10, -4 }, { 8206, 10, -4 }, { -10202, 10, -4 }, { -424, 10, -3 }, { -409, 10, -4 }, { 5661, 10, -4 }, { -15354, 10, -4 }, { -14403, 10, -4 }, { -2637, 10, -4 }, { -9067, 10, -4 }, { -22455, 10, -4 }, { -16562, 10, -4 }, { -617, 10, -4 }, { -11778, 10, -4 }, { 5123, 10, -4 }, { -6039, 10, -4 }, { 2412, 10, -4 }, { -41203, 10, -4 }, { -27742, 10, -4 }, { 10874, 10, -4 }, { 45605, 10, -4 }, { 41823, 10, -4 }, { 56358, 10, -4 }, { 59048, 10, -4 }, { 44501, 10, -4 }, { 9318, 10, -4 }, { -4023, 10, -4 }, { 6346, 10, -4 }, { 16153, 10, -4 }, { -113, 10, -2 }, { -19992, 10, -4 }, { -13816, 10, -4 }, { -83, 10, -3 }, { -19078, 10, -4 }, { -24349, 10, -4 }, { -18581, 10, -4 }, { 1802, 10, -4 }, { -18341, 10, -4 }, { 11775, 10, -4 }, { -8149, 10, -4 }, { 6876, 10, -4 }, { -52121, 10, -4 }, { -38332, 10, -4 }, { -38541, 10, -4 }, { -33923, 10, -4 }, { -18754, 10, -4 }, { -33501, 10, -4 }, { 1195, 10, -3 }, { 6587, 10, -4 }, { 20892, 10, -4 } }, z { { 1057, 10, -4 }, { 778, 10, -4 }, { 17331, 10, -4 }, { 2146, 10, -4 }, { 3575, 10, -4 }, { 2176, 10, -4 }, { 172, 10, -3 }, { 2206, 10, -4 }, { -8533, 10, -4 }, { -8251, 10, -4 }, { 202, 10, -3 }, { 15173, 10, -4 }, { -8675, 10, -4 }, { 2005, 10, -4 }, { 13646, 10, -4 }, { -9429, 10, -4 }, { 1693, 10, -4 }, { 1556, 10, -4 }, { 2593, 10, -4 }, { 1519, 10, -4 }, { 1244, 10, -4 }, { -3292, 10, -4 }, { 1208, 10, -4 }, { 107, 10, -3 }, { 4362, 10, -4 }, { -16551, 10, -4 }, { -1244, 10, -4 }, { -22157, 10, -4 }, { -14504, 10, -4 }, { 1216, 10, -4 }, { -12065, 10, -4 }, { 24408, 10, -4 }, { 12091, 10, -4 }, { -16508, 10, -4 }, { -5721, 10, -4 }, { -5249, 10, -4 }, { -16036, 10, -4 }, { 19503, 10, -4 }, { 22169, 10, -4 }, { -18289, 10, -4 }, { -7001, 10, -4 }, { 23403, 10, -4 }, { 1096, 10, -3 }, { -12857, 10, -4 }, { -17065, 10, -4 }, { 12553, 10, -4 }, { -3013, 10, -4 }, { 1568, 10, -4 }, { 1142, 10, -4 }, { -2264, 10, -3 }, { 4078, 10, -4 }, { -32482, 10, -4 }, { -18882, 10, -4 }, { 1076, 10, -4 }, { -7769, 10, -4 }, { 1044, 10, -3 }, { -10636, 10, -4 }, { -17633, 10, -4 }, { -17731, 10, -4 }, { 34538, 10, -4 }, { 25415, 10, -4 }, { 19982, 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 "035F8B8800000001" }, { 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 { 1362112, 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 { 50928, 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 { "10411042 1 18266176137716857882", "10595046 47 18199185273431778069", "10675989 125 18410011078296071848", "10816530 23 17975692015297787608", "11062273 29 18191610686130712868", "11331351 85 17773045154841182016", "12107183 9 18127982914635321401", "12236239 1 17632574941931574682", "13540713 4 17896612871164151251", "1361 2 18341046337442395738", "14068700 675 18130786703487847338", "14790565 3 17616256222686636692", "15021287 119 18340774745564423121", "15064981 113 17203327768129694197", "15081414 286 18041283291528067949", "15183329 4 18411413978345753355", "15250474 111 18060131055642945127", "15274700 147 15806385436888842005", "15324884 4 17533515657750831402", "15361156 5 18186808010370817839", "15439362 3 18193840573279923652", "17844677 252 18410572869083011917", "19427546 62 18192145125863836196", "20511986 3 17774706649996617767", "21033648 29 17167854318829267597", "21792961 116 18041561309546572478", "23081809 10 17846218890910172377", "23522609 53 17773340000716022769", "23559900 14 18336262430931405363", "23569914 152 17109273172520075527", "24771293 8 18272645754281305554", "249057 25 17917713518010313569", "255183 451 18271812264364283094", "3004659 81 18131062719155397083", "3459 83 18412825785651003761", "3610482 184 17702403887105833097", "376196 1 17755296017749151624", "3882209 13 17178808477461182483", "394071 54 18261110807142016993", "397830 11 17823989029476370337", "4015057 19 18410574024391700433", "4058900 60 18121508104975657304", "4144715 1 18041566970254816521", "4173938 77 18410862078746735565", "44317340 157 18269552913871503417", "5219985 9 18341613656120556602", "58902169 19 18202279187261793783", "6695519 79 17406289092673508994", "6697151 62 18335972104195928842", "9658208 31 16805605918742263387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62101, 10, -2 }, { 1804, 10, -2 }, { 506, 10, -2 }, { 15, 10, -1 }, { 2513, 10, -2 }, { 491, 10, -2 }, { -14, 10, -2 }, { -448, 10, -2 }, { 342, 10, -2 }, { -128, 10, -1 }, { 114, 10, -2 }, { 336, 10, -2 }, { 11, 10, -2 }, { -104, 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 { 1342788, 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 { 3415, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 96, 103, 94, 97, 69, 64, 52, 65, 111, 76, 51, 108, 63, 73, 91, 107, 40, 105, 32, 49, 29, 36, 55, 68, 27, 77, 106, 86, 112, 42, 88, 13, 12, 81, 95, 78, 82, 17, 31, 46, 70, 41, 79, 58, 83, 20, 24, 43, 23, 100, 92, 38, 33, 53, 66, 109, 7, 39, 72, 21, 104, 10, 75, 62, 25, 45, 8, 50, 98, 47, 99, 11, 84, 71, 16, 19, 30, 6, 59, 26, 34, 67, 85, 110, 35, 28, 60, 74, 101, 90, 5, 22, 57, 54, 93, 44, 4, 102, 89, 80, 48, 37, 3, 15, 56, 61, 87, 9, 18, 14, 2 } } } } }, 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 { "42", "1 -0.36", "10 -0.2", "11 0.59", "12 0.37", "13 0.37", "14 0.41", "15 0.27", "16 0.27", "18 0.31", "19 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.08", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "4 -0.84", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "7 -0.62", "8 -0.07", "9 -0.2" } }, { 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 5 cation", "3 4 6 14 cation", "3 6 7 11 cation", "6 17 18 20 21 23 24 rings", "6 22 25 26 27 28 29 rings", "6 4 5 12 13 15 16 rings", "6 6 7 11 14 17 18 rings" } } }, count { heavy-atom 32, 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 1 } } }