PC-Compounds ::= { { id { id cid 53316051 }, 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 }, element { f, f, f, f, o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 35, 37, 39, 39, 40, 40, 40 }, aid2 { 36, 38, 38, 38, 21, 40, 21, 33, 39, 35, 39, 13, 15, 16, 12, 15, 15, 20, 44, 14, 17, 41, 14, 19, 21, 18, 42, 43, 23, 24, 25, 26, 45, 46, 47, 22, 48, 49, 28, 31, 29, 50, 30, 51, 27, 52, 32, 53, 34, 38, 33, 54, 36, 55, 36, 56, 37, 57, 34, 58, 35, 59, 37, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 14, bottom 17, below 41, parity any, 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 }, conformers { { x { { 50208, 10, -4 }, { -43138, 10, -4 }, { -45877, 10, -4 }, { -43642, 10, -4 }, { 53254, 10, -4 }, { 55981, 10, -4 }, { -56744, 10, -4 }, { -66822, 10, -4 }, { 12127, 10, -4 }, { 16075, 10, -4 }, { -5493, 10, -4 }, { 30601, 10, -4 }, { 25804, 10, -4 }, { 34832, 10, -4 }, { 8054, 10, -4 }, { 2282, 10, -4 }, { 35879, 10, -4 }, { -4215, 10, -4 }, { 29499, 10, -4 }, { -10857, 10, -4 }, { 49283, 10, -4 }, { -25835, 10, -4 }, { 48263, 10, -4 }, { 28337, 10, -4 }, { -18052, 10, -4 }, { 36, 10, -2 }, { -24074, 10, -4 }, { -33781, 10, -4 }, { 53104, 10, -4 }, { 33176, 10, -4 }, { -31715, 10, -4 }, { -2423, 10, -4 }, { -47474, 10, -4 }, { -1626, 10, -3 }, { -53229, 10, -4 }, { 4556, 10, -3 }, { -45609, 10, -4 }, { -38866, 10, -4 }, { -68981, 10, -4 }, { 67166, 10, -4 }, { 34826, 10, -4 }, { -5067, 10, -4 }, { 6557, 10, -4 }, { -11813, 10, -4 }, { 28498, 10, -4 }, { 23179, 10, -4 }, { 39786, 10, -4 }, { -6867, 10, -4 }, { -7989, 10, -4 }, { 54243, 10, -4 }, { 18719, 10, -4 }, { -24223, 10, -4 }, { 14385, 10, -4 }, { -2943, 10, -3 }, { 62743, 10, -4 }, { 2732, 10, -3 }, { -25512, 10, -4 }, { 3663, 10, -4 }, { -20753, 10, -4 }, { -50182, 10, -4 }, { -74931, 10, -4 }, { -7463, 10, -3 }, { 69728, 10, -4 }, { 73252, 10, -4 }, { 69113, 10, -4 } }, y { { 6567, 10, -4 }, { 3475, 10, -3 }, { 30453, 10, -4 }, { 14167, 10, -4 }, { -16568, 10, -4 }, { 6231, 10, -4 }, { -17196, 10, -4 }, { -21792, 10, -4 }, { 208, 10, -3 }, { -15144, 10, -4 }, { -10175, 10, -4 }, { -12754, 10, -4 }, { 2847, 10, -4 }, { -4125, 10, -4 }, { -7889, 10, -4 }, { 11254, 10, -4 }, { -7551, 10, -4 }, { 19634, 10, -4 }, { 11112, 10, -4 }, { -20145, 10, -4 }, { -3917, 10, -4 }, { -20678, 10, -4 }, { -11865, 10, -4 }, { 1532, 10, -4 }, { 19239, 10, -4 }, { 27802, 10, -4 }, { 27012, 10, -4 }, { -18481, 10, -4 }, { -71, 10, -2 }, { 6298, 10, -4 }, { -23361, 10, -4 }, { 35575, 10, -4 }, { -1905, 10, -3 }, { 35182, 10, -4 }, { -21675, 10, -4 }, { 1982, 10, -4 }, { -23877, 10, -4 }, { 26588, 10, -4 }, { -18944, 10, -4 }, { -18017, 10, -4 }, { -22777, 10, -4 }, { 5567, 10, -4 }, { 18296, 10, -4 }, { -6091, 10, -4 }, { 21796, 10, -4 }, { 8501, 10, -4 }, { 9441, 10, -4 }, { -30061, 10, -4 }, { -18005, 10, -4 }, { -18961, 10, -4 }, { 5158, 10, -4 }, { 12964, 10, -4 }, { 2827, 10, -3 }, { -16384, 10, -4 }, { -1046, 10, -3 }, { 13391, 10, -4 }, { -25139, 10, -4 }, { 41938, 10, -4 }, { 41313, 10, -4 }, { -25956, 10, -4 }, { -9777, 10, -4 }, { -27223, 10, -4 }, { -1218, 10, -3 }, { -14918, 10, -4 }, { -28577, 10, -4 } }, z { { 47398, 10, -4 }, { 10853, 10, -4 }, { -10285, 10, -4 }, { 3862, 10, -4 }, { -19314, 10, -4 }, { -16356, 10, -4 }, { 19625, 10, -4 }, { -1777, 10, -4 }, { -17399, 10, -4 }, { -1045, 10, -4 }, { -7303, 10, -4 }, { -1951, 10, -4 }, { -20907, 10, -4 }, { -13666, 10, -4 }, { -8309, 10, -4 }, { -23336, 10, -4 }, { 11338, 10, -4 }, { -12675, 10, -4 }, { -33013, 10, -4 }, { 1371, 10, -4 }, { -16561, 10, -4 }, { 166, 10, -4 }, { 16091, 10, -4 }, { 18767, 10, -4 }, { -10956, 10, -4 }, { -4502, 10, -4 }, { -1063, 10, -4 }, { 11443, 10, -4 }, { 28274, 10, -4 }, { 3095, 10, -3 }, { -12321, 10, -4 }, { 539, 10, -3 }, { 9837, 10, -4 }, { 7108, 10, -4 }, { -2385, 10, -4 }, { 35703, 10, -4 }, { -13674, 10, -4 }, { 782, 10, -4 }, { 12194, 10, -4 }, { -22359, 10, -4 }, { -3483, 10, -4 }, { -29171, 10, -4 }, { -30541, 10, -4 }, { -14073, 10, -4 }, { -30843, 10, -4 }, { -41572, 10, -4 }, { -36333, 10, -4 }, { -1111, 10, -4 }, { 1174, 10, -3 }, { 10438, 10, -4 }, { 15262, 10, -4 }, { -17342, 10, -4 }, { -5746, 10, -4 }, { 21155, 10, -4 }, { 3198, 10, -3 }, { 36723, 10, -4 }, { -21073, 10, -4 }, { 11748, 10, -4 }, { 14871, 10, -4 }, { -2328, 10, -3 }, { 13028, 10, -4 }, { 16632, 10, -4 }, { -31252, 10, -4 }, { -13809, 10, -4 }, { -24407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D89D300000014" }, { 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 { 1091097, 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 { "10675989 125 17684666697679215165", "11135926 11 15502672481355516600", "11456790 92 17967818263346898331", "12156800 1 18408879616306049000", "12422481 6 17917714651733525385", "12633046 712 17201377169470575350", "12788726 201 18260555536590023787", "13383661 66 13697592241976888865", "13583140 156 17345751880939985214", "13782708 43 17846225410460084086", "14705955 166 17274559632506949251", "15297060 5 18126302851745453005", "20511986 3 17676494903959934452", "20764821 26 18411425020543167241", "208703 8 18188510058855356267", "21033648 29 17988923366512186891", "21792961 116 17273708559980416726", "22223350 30 18125438605530622914", "244849 19 17703218534652882222", "25223398 141 18271816678699334014", "3052486 1 18408325475388463037", "345986 75 18113612412949438566", "42626532 9 18059017155900445098", "469060 322 16662305348639711904", "56638632 10 16197307802155533281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75567, 10, -2 }, { 1535, 10, -2 }, { 403, 10, -2 }, { 347, 10, -2 }, { 497, 10, -2 }, { 364, 10, -2 }, { -261, 10, -2 }, { -1075, 10, -2 }, { -34, 10, -1 }, { 677, 10, -2 }, { -8, 10, -2 }, { -803, 10, -2 }, { -4, 10, -2 }, { 2, 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 { 1660047, 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 { 4082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 20, 158, 96, 137, 162, 128, 140, 52, 73, 37, 110, 134, 32, 123, 106, 45, 109, 117, 160, 125, 89, 4, 1, 164, 12, 62, 112, 30, 98, 132, 143, 139, 146, 80, 42, 85, 44, 156, 147, 107, 159, 136, 116, 154, 102, 72, 105, 168, 10, 151, 103, 153, 49, 108, 29, 150, 118, 149, 141, 97, 155, 122, 3, 13, 86, 93, 163, 75, 113, 41, 142, 6, 91, 68, 111, 2, 129, 83, 19, 56, 67, 120, 166, 119, 79, 157, 99, 161, 38, 167, 18, 81, 84, 43, 121, 21, 23, 51, 95, 48, 14, 70, 66, 69, 33, 101, 90, 135, 76, 144, 115, 63, 15, 61, 7, 35, 145, 65, 54, 114, 71, 8, 53, 27, 169, 124, 64, 126, 94, 26, 60, 77, 57, 28, 104, 31, 55, 25, 47, 148, 100, 130, 16, 152, 34, 87, 131, 9, 74, 133, 5, 40, 58, 22, 78, 165, 17, 36, 50, 127, 92, 11, 39, 88, 82, 138, 24, 46, 59 } } } } }, 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 { "52", "1 -0.19", "10 -0.7", "11 -0.82", "12 0.53", "13 -0.04", "14 -0.12", "15 0.55", "16 0.51", "17 -0.14", "18 -0.14", "19 0.14", "2 -0.34", "20 0.51", "21 0.71", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 -0.15", "35 0.08", "36 0.19", "37 -0.15", "38 1.16", "39 0.56", "4 -0.34", "40 0.28", "44 0.4", "5 -0.43", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.36", "8 -0.36", "9 -0.52" } }, { 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 { 1, 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 11 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 9 10 11 15 cation", "5 7 8 33 35 39 rings", "6 17 23 24 29 30 36 rings", "6 18 25 26 27 32 34 rings", "6 22 28 31 33 35 37 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }