PC-Compounds ::= { { id { id cid 52781026 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 16, 26, 9, 10, 6, 10, 28, 9, 13, 32, 9, 11, 27, 8, 10, 14, 12, 15, 29, 30, 31, 19, 20, 16, 33, 34, 17, 35, 18, 36, 21, 18, 37, 38, 22, 39, 23, 40, 25, 41, 24, 42, 24, 43, 44, 26, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 9, bottom 11, below 27, 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 }, conformers { { x { { 44867, 10, -4 }, { 1171, 10, -3 }, { -796, 10, -3 }, { -10151, 10, -4 }, { 2524, 10, -3 }, { 2021, 10, -4 }, { -26868, 10, -4 }, { -27322, 10, -4 }, { 13295, 10, -4 }, { -14189, 10, -4 }, { 798, 10, -4 }, { -15366, 10, -4 }, { 37313, 10, -4 }, { -38529, 10, -4 }, { -39435, 10, -4 }, { 38231, 10, -4 }, { -50644, 10, -4 }, { -51097, 10, -4 }, { -7501, 10, -4 }, { -11728, 10, -4 }, { 33647, 10, -4 }, { 4004, 10, -4 }, { -224, 10, -4 }, { 7641, 10, -4 }, { 37729, 10, -4 }, { 44516, 10, -4 }, { 402, 10, -3 }, { -15627, 10, -4 }, { -1175, 10, -4 }, { -7416, 10, -4 }, { 10042, 10, -4 }, { 25627, 10, -4 }, { 45799, 10, -4 }, { 37632, 10, -4 }, { -38359, 10, -4 }, { -39985, 10, -4 }, { -59725, 10, -4 }, { -6053, 10, -3 }, { -10183, 10, -4 }, { -17747, 10, -4 }, { 28059, 10, -4 }, { 10131, 10, -4 }, { 2606, 10, -4 }, { 16552, 10, -4 }, { 35962, 10, -4 }, { 4943, 10, -3 } }, y { { -5629, 10, -4 }, { 17889, 10, -4 }, { 6556, 10, -4 }, { 22484, 10, -4 }, { 22995, 10, -4 }, { 29621, 10, -4 }, { 497, 10, -3 }, { -8321, 10, -4 }, { 2297, 10, -3 }, { 11373, 10, -4 }, { 44322, 10, -4 }, { -16516, 10, -4 }, { 16902, 10, -4 }, { 12623, 10, -4 }, { -1396, 10, -3 }, { 2366, 10, -4 }, { 6984, 10, -4 }, { -6307, 10, -4 }, { -16937, 10, -4 }, { -23978, 10, -4 }, { -4953, 10, -4 }, { -24821, 10, -4 }, { -3186, 10, -3 }, { -32283, 10, -4 }, { -18302, 10, -4 }, { -1819, 10, -3 }, { 28792, 10, -4 }, { 25334, 10, -4 }, { 45581, 10, -4 }, { 49056, 10, -4 }, { 49719, 10, -4 }, { 27322, 10, -4 }, { 22293, 10, -4 }, { 18089, 10, -4 }, { 2298, 10, -3 }, { -24306, 10, -4 }, { 12938, 10, -4 }, { -10697, 10, -4 }, { -11168, 10, -4 }, { -23765, 10, -4 }, { -1193, 10, -4 }, { -2515, 10, -3 }, { -37678, 10, -4 }, { -38484, 10, -4 }, { -26924, 10, -4 }, { -25804, 10, -4 } }, z { { -7942, 10, -4 }, { -15906, 10, -4 }, { 16844, 10, -4 }, { 124, 10, -4 }, { 2242, 10, -4 }, { 2958, 10, -4 }, { 3069, 10, -4 }, { -1137, 10, -4 }, { -4826, 10, -4 }, { 7418, 10, -4 }, { -736, 10, -4 }, { -1448, 10, -4 }, { -2829, 10, -4 }, { 3272, 10, -4 }, { -5139, 10, -4 }, { 817, 10, -4 }, { -731, 10, -4 }, { -4937, 10, -4 }, { -1296, 10, -3 }, { 976, 10, -3 }, { 11523, 10, -4 }, { -13263, 10, -4 }, { 9459, 10, -4 }, { -2054, 10, -4 }, { 9193, 10, -4 }, { -2772, 10, -4 }, { 13709, 10, -4 }, { -795, 10, -3 }, { -11444, 10, -4 }, { 4745, 10, -4 }, { 1574, 10, -4 }, { 11425, 10, -4 }, { 1499, 10, -4 }, { -13713, 10, -4 }, { 6569, 10, -4 }, { -8448, 10, -4 }, { -562, 10, -4 }, { -805, 10, -3 }, { -2178, 10, -3 }, { 18815, 10, -4 }, { 19974, 10, -4 }, { -22224, 10, -4 }, { 18181, 10, -4 }, { -2318, 10, -4 }, { 15459, 10, -4 }, { -865, 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 "03255FE200000001" }, { 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 { 620834, 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 { 40597, 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 { "1100329 8 18410574024323628203", "11513181 2 18131355241194111054", "12422481 6 18199206013712897497", "12592029 89 18409736157924075995", "12788726 201 18339652144245457836", "13122387 1 18338797797914076090", "13140716 1 18411710876127836177", "13402501 40 18342177735365546726", "14117953 113 18124872352673576031", "14394314 77 18411420609406435320", "14725015 67 18265885866040282066", "14955137 171 18337968822065899433", "15403338 16 17533202090473186067", "15420108 30 17337894633477951545", "17349148 13 18060143158601763581", "19591789 44 18410569583147738833", "19930381 70 18337105679072341410", "20691752 17 18122087324032834003", "20905425 154 17982171110865748950", "21857420 4 15975755139654167182", "22113638 7 18341325699315445038", "23227448 37 18411697729333579063", "23559900 14 18125718147841531576", "3027735 51 18122903135896400489", "34934 24 18265612259607531960", "3680242 22 18337395928893980939", "463206 1 18409732867699545539", "474 4 18410012109193743571", "59755656 215 18263921039115439397", "6138700 20 18411984624432046414", "6287921 2 17485943942713604359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5075, 10, -1 }, { 875, 10, -2 }, { 461, 10, -2 }, { 115, 10, -2 }, { 86, 10, -2 }, { 221, 10, -2 }, { 1, 10, -2 }, { -123, 10, -2 }, { 38, 10, -2 }, { -158, 10, -2 }, { 1, 10, -1 }, { -26, 10, -2 }, { -35, 10, -2 }, { -59, 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 { 10955, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2788, 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, 13, 68, 74, 31, 158, 172, 81, 164, 110, 21, 167, 56, 171, 123, 16, 136, 24, 6, 91, 153, 57, 170, 163, 63, 125, 146, 135, 69, 149, 50, 121, 141, 60, 119, 26, 36, 62, 20, 109, 143, 168, 72, 131, 67, 152, 15, 86, 99, 65, 44, 101, 96, 88, 40, 169, 175, 165, 55, 9, 18, 51, 142, 58, 12, 97, 8, 19, 150, 105, 140, 116, 89, 11, 2, 85, 23, 79, 76, 161, 17, 147, 78, 114, 47, 115, 10, 77, 25, 160, 42, 28, 22, 37, 159, 64, 128, 138, 30, 41, 83, 75, 53, 120, 82, 61, 48, 80, 174, 129, 100, 145, 98, 33, 124, 173, 5, 93, 45, 27, 90, 39, 112, 176, 157, 43, 162, 122, 32, 126, 148, 70, 111, 14, 118, 46, 66, 139, 52, 87, 29, 113, 59, 133, 156, 3, 94, 117, 95, 84, 73, 49, 104, 38, 130, 7, 134, 54, 166, 132, 34, 107, 151, 92, 154, 127, 35, 71, 103, 144, 108, 4, 102, 155, 106, 137 } } } } }, 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 { "37", "1 -0.28", "10 0.54", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "28 0.37", "3 -0.57", "32 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 0.36", "7 0.09", "9 0.57" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 16 21 25 26 rings", "6 12 19 20 22 23 24 rings", "6 7 8 14 15 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }