PC-Compounds ::= { { id { id cid 66816023 }, 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 }, element { 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 11, 12, 42, 19, 20, 49, 23, 24, 6, 7, 11, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 16, 43, 17, 44, 16, 17, 18, 45, 46, 19, 47, 48, 22, 24, 22, 23, 25, 50, 26, 51, 27, 52, 28, 53, 28, 54, 55 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -17578, 10, -4 }, { 45136, 10, -4 }, { -27804, 10, -4 }, { -51971, 10, -4 }, { 65286, 10, -4 }, { 65367, 10, -4 }, { 73243, 10, -4 }, { 79582, 10, -4 }, { 87446, 10, -4 }, { 87487, 10, -4 }, { 50968, 10, -4 }, { 32176, 10, -4 }, { 27342, 10, -4 }, { 2399, 10, -3 }, { 6136, 10, -4 }, { 14322, 10, -4 }, { 10971, 10, -4 }, { -7786, 10, -4 }, { -18183, 10, -4 }, { -38978, 10, -4 }, { -58786, 10, -4 }, { -478, 10, -2 }, { -60516, 10, -4 }, { -41492, 10, -4 }, { -679, 10, -2 }, { -71432, 10, -4 }, { -78729, 10, -4 }, { -80496, 10, -4 }, { 70304, 10, -4 }, { 60288, 10, -4 }, { 59823, 10, -4 }, { 68125, 10, -4 }, { 73718, 10, -4 }, { 79242, 10, -4 }, { 84734, 10, -4 }, { 93055, 10, -4 }, { 92612, 10, -4 }, { 97807, 10, -4 }, { 83153, 10, -4 }, { 51126, 10, -4 }, { 45062, 10, -4 }, { 50727, 10, -4 }, { 33611, 10, -4 }, { 27347, 10, -4 }, { 1067, 10, -3 }, { 4676, 10, -4 }, { -10376, 10, -4 }, { -8367, 10, -4 }, { -26916, 10, -4 }, { -46161, 10, -4 }, { -35354, 10, -4 }, { -66611, 10, -4 }, { -73038, 10, -4 }, { -8575, 10, -3 }, { -88918, 10, -4 } }, y { { 18804, 10, -4 }, { 712, 10, -3 }, { 12799, 10, -4 }, { -42, 10, -2 }, { -6043, 10, -4 }, { -13759, 10, -4 }, { -13572, 10, -4 }, { -16887, 10, -4 }, { -16699, 10, -4 }, { -24292, 10, -4 }, { -3505, 10, -4 }, { 1178, 10, -3 }, { 2214, 10, -3 }, { 61, 10, -2 }, { 21141, 10, -4 }, { 26818, 10, -4 }, { 10781, 10, -4 }, { 26144, 10, -4 }, { 18894, 10, -4 }, { 5199, 10, -4 }, { -7812, 10, -4 }, { -306, 10, -4 }, { -953, 10, -3 }, { 2974, 10, -4 }, { -13518, 10, -4 }, { -16984, 10, -4 }, { -20927, 10, -4 }, { -22658, 10, -4 }, { 3606, 10, -4 }, { -7989, 10, -4 }, { -23167, 10, -4 }, { -22943, 10, -4 }, { -7612, 10, -4 }, { -22924, 10, -4 }, { -754, 10, -3 }, { -7341, 10, -4 }, { -22603, 10, -4 }, { -25771, 10, -4 }, { -34257, 10, -4 }, { -537, 10, -4 }, { -12712, 10, -4 }, { 11612, 10, -4 }, { 26652, 10, -4 }, { -1974, 10, -4 }, { 34882, 10, -4 }, { 6267, 10, -4 }, { 25784, 10, -4 }, { 36784, 10, -4 }, { 13761, 10, -4 }, { 1219, 10, -4 }, { 6729, 10, -4 }, { -12222, 10, -4 }, { -18489, 10, -4 }, { -25322, 10, -4 }, { -28423, 10, -4 } }, z { { -14586, 10, -4 }, { -1017, 10, -4 }, { 5681, 10, -4 }, { -16564, 10, -4 }, { 206, 10, -3 }, { -11205, 10, -4 }, { 12809, 10, -4 }, { -15821, 10, -4 }, { 8153, 10, -4 }, { -5078, 10, -4 }, { 6737, 10, -4 }, { 751, 10, -4 }, { -7243, 10, -4 }, { 10513, 10, -4 }, { 429, 10, -3 }, { -5473, 10, -4 }, { 12282, 10, -4 }, { 6175, 10, -4 }, { -2333, 10, -4 }, { 1482, 10, -4 }, { 6267, 10, -4 }, { 10667, 10, -4 }, { -7626, 10, -4 }, { -11904, 10, -4 }, { 15312, 10, -4 }, { -11993, 10, -4 }, { 10669, 10, -4 }, { -3003, 10, -4 }, { 444, 10, -4 }, { -19021, 10, -4 }, { -10102, 10, -4 }, { 15352, 10, -4 }, { 22001, 10, -4 }, { -24961, 10, -4 }, { -18357, 10, -4 }, { 7011, 10, -4 }, { 15804, 10, -4 }, { -8452, 10, -4 }, { -3579, 10, -4 }, { 17298, 10, -4 }, { 5904, 10, -4 }, { -8191, 10, -4 }, { -14892, 10, -4 }, { 1695, 10, -3 }, { -11779, 10, -4 }, { 19907, 10, -4 }, { 16829, 10, -4 }, { 3519, 10, -4 }, { 1577, 10, -3 }, { 2132, 10, -3 }, { -19965, 10, -4 }, { 26036, 10, -4 }, { -22654, 10, -4 }, { 17688, 10, -4 }, { -6715, 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 "03FB881700000002" }, { 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 { 787042, 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 { 45703, 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 { "10 15 13326853340307051624", "10669705 176 11530486622824427456", "10669705 251 18130794464315085494", "10740516 88 18201452324643606038", "10952577 141 15793118283596332805", "12047536 79 13829312493094799661", "12522641 68 7997964674200527472", "13627175 4 18272655674759253062", "13668630 136 18187924019342049697", "13673619 4 18410853265447976480", "14123256 34 18408885148429465633", "14359421 15 18040147409964275283", 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55541, 10, -2 }, { 305, 10, -1 }, { 305, 10, -2 }, { 147, 10, -2 }, { 171, 10, -1 }, { 77, 10, -2 }, { -14, 10, -2 }, { -3609, 10, -2 }, { -58, 10, -2 }, { 81, 10, -2 }, { -3, 10, -1 }, { -43, 10, -2 }, { -37, 10, -2 }, { 72, 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 { 1195402, 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 { 3033, 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 { 2, 71, 33, 66, 50, 88, 28, 25, 87, 6, 68, 59, 100, 83, 85, 47, 124, 70, 35, 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0.15", "55 0.15" } }, { 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 { 82, 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 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 12 13 14 15 16 17 rings", "6 21 23 25 26 27 28 rings", "6 4 20 21 22 23 24 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 28, 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 3 } } }