PC-Compounds ::= { { id { id cid 59242106 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 12, 13, 25, 26, 7, 10, 15, 11, 21, 22, 7, 13, 9, 13, 8, 9, 14, 16, 17, 18, 12, 27, 28, 29, 30, 19, 31, 32, 33, 34, 20, 35, 23, 36, 24, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 25, 46, 25, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -24696, 10, -4 }, { 55146, 10, -4 }, { 17189, 10, -4 }, { -59405, 10, -4 }, { -3892, 10, -4 }, { -22687, 10, -4 }, { 3557, 10, -4 }, { -1368, 10, -4 }, { -14962, 10, -4 }, { 26855, 10, -4 }, { -45448, 10, -4 }, { -38282, 10, -4 }, { -16733, 10, -4 }, { 6614, 10, -4 }, { 20731, 10, -4 }, { -20253, 10, -4 }, { 37442, 10, -4 }, { 25774, 10, -4 }, { 1067, 10, -4 }, { -12382, 10, -4 }, { -67385, 10, -4 }, { -60684, 10, -4 }, { 46948, 10, -4 }, { 3528, 10, -3 }, { 45868, 10, -4 }, { 65707, 10, -4 }, { -44666, 10, -4 }, { -40197, 10, -4 }, { -38638, 10, -4 }, { -43086, 10, -4 }, { 17202, 10, -4 }, { 20799, 10, -4 }, { 30526, 10, -4 }, { 13559, 10, -4 }, { -30751, 10, -4 }, { 38653, 10, -4 }, { 17674, 10, -4 }, { 7209, 10, -4 }, { -16788, 10, -4 }, { -63941, 10, -4 }, { -77934, 10, -4 }, { -66984, 10, -4 }, { -7123, 10, -3 }, { -56651, 10, -4 }, { -55681, 10, -4 }, { 54897, 10, -4 }, { 34399, 10, -4 }, { 72155, 10, -4 }, { 71905, 10, -4 }, { 6191, 10, -3 } }, y { { 1174, 10, -3 }, { 26494, 10, -4 }, { -831, 10, -3 }, { 22667, 10, -4 }, { 1915, 10, -4 }, { -10391, 10, -4 }, { -9184, 10, -4 }, { -2118, 10, -3 }, { -21297, 10, -4 }, { 569, 10, -4 }, { 2354, 10, -3 }, { 10382, 10, -4 }, { 62, 10, -3 }, { -32643, 10, -4 }, { -15561, 10, -4 }, { -33128, 10, -4 }, { 5017, 10, -4 }, { 4838, 10, -4 }, { -44329, 10, -4 }, { -44569, 10, -4 }, { 32979, 10, -4 }, { 23915, 10, -4 }, { 13728, 10, -4 }, { 1355, 10, -3 }, { 17996, 10, -4 }, { 30642, 10, -4 }, { 25527, 10, -4 }, { 31874, 10, -4 }, { 7789, 10, -4 }, { 2411, 10, -4 }, { -32768, 10, -4 }, { -8766, 10, -4 }, { -20399, 10, -4 }, { -23473, 10, -4 }, { -33575, 10, -4 }, { 2094, 10, -4 }, { 1455, 10, -4 }, { -53188, 10, -4 }, { -53647, 10, -4 }, { 43091, 10, -4 }, { 3213, 10, -3 }, { 31728, 10, -4 }, { 23346, 10, -4 }, { 33406, 10, -4 }, { 15723, 10, -4 }, { 16814, 10, -4 }, { 16826, 10, -4 }, { 37359, 10, -4 }, { 22172, 10, -4 }, { 36386, 10, -4 } }, z { { 5143, 10, -4 }, { -11702, 10, -4 }, { 9528, 10, -4 }, { -222, 10, -4 }, { 7363, 10, -4 }, { -1353, 10, -4 }, { 5758, 10, -4 }, { 697, 10, -4 }, { -2826, 10, -4 }, { 4121, 10, -4 }, { 3811, 10, -4 }, { 1231, 10, -4 }, { 3661, 10, -4 }, { -888, 10, -4 }, { 218, 10, -2 }, { -7929, 10, -4 }, { 12041, 10, -4 }, { -9114, 10, -4 }, { -601, 10, -3 }, { -9534, 10, -4 }, { 6455, 10, -4 }, { -14763, 10, -4 }, { 6724, 10, -4 }, { -14432, 10, -4 }, { -6512, 10, -4 }, { -305, 10, -3 }, { 14591, 10, -4 }, { -1045, 10, -4 }, { -9408, 10, -4 }, { 7059, 10, -4 }, { 1522, 10, -4 }, { 30405, 10, -4 }, { 20883, 10, -4 }, { 24292, 10, -4 }, { -10765, 10, -4 }, { 22424, 10, -4 }, { -15522, 10, -4 }, { -7303, 10, -4 }, { -13553, 10, -4 }, { 3997, 10, -4 }, { 3615, 10, -4 }, { 17334, 10, -4 }, { -17703, 10, -4 }, { -18481, 10, -4 }, { -20012, 10, -4 }, { 13429, 10, -4 }, { -24755, 10, -4 }, { -8812, 10, -4 }, { 84, 10, -4 }, { 5468, 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 "0387F67A00000002" }, { 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 { 1119035, 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 { 35695, 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 { "10937287 8 18412266120846533775", "11621639 179 18042690503576962788", "12107183 9 18336255753285908402", "12236239 1 17753315763375075442", "12633257 1 14779556737324348728", "12788726 201 18121773091415053067", "12895836 83 18411420643586474769", "12895837 130 18045231672243415692", "13540713 5 18263062436229303098", "13911987 19 18341894078698963249", "13955234 65 18050575041214144139", "14142880 1 18042403697849290503", "14251764 75 18408887330173118849", "14294032 229 18269281312766416307", "14774955 27 18334856065977414309", "14790565 3 18413105074415689601", "15163728 17 18411705374274658775", "15198563 99 17982167031185239503", "15439362 3 18340492166997473134", "16087824 20 18196091269677852055", "16988056 13 17328860998271904109", "16992828 155 17895466033276592620", "18785283 64 18049720720405165635", "19427546 62 18267021653421094043", "20505436 4 18186803595539615474", "21033648 144 18113333090410928077", "21033650 10 18047211897401273044", "23557571 272 17771920586695636032", "23559900 14 18051694339835575299", "3388396 114 16895688055903128620", "3472631 163 18410578413558847340", "394222 165 18261670355270246971", "45377200 153 15697413630862644893", "5219985 13 18409449176440985309", "57527295 17 15984837981998862210", "6034566 193 18335697256791573365", "6327066 14 18408602569551675861", "6898599 12 18267305520103946492", "77188 2 17042888465116652847", "7808743 9 18338799017447859720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50341, 10, -2 }, { 1363, 10, -2 }, { 569, 10, -2 }, { 132, 10, -2 }, { 655, 10, -2 }, { 526, 10, -2 }, { 16, 10, -2 }, { -2569, 10, -2 }, { -205, 10, -2 }, { 35, 10, -1 }, { -179, 10, -2 }, { -72, 10, -2 }, { -4, 10, -2 }, { -187, 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 { 1075238, 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 { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 84, 111, 36, 97, 29, 76, 56, 65, 87, 27, 20, 30, 69, 81, 71, 115, 102, 52, 34, 113, 78, 99, 77, 66, 41, 43, 107, 122, 32, 86, 24, 5, 119, 98, 68, 109, 51, 23, 70, 26, 112, 105, 48, 46, 10, 57, 82, 4, 92, 106, 89, 120, 40, 88, 59, 38, 73, 1, 17, 64, 7, 11, 91, 39, 100, 45, 19, 44, 35, 33, 116, 63, 49, 42, 75, 101, 58, 13, 90, 94, 14, 18, 16, 104, 114, 85, 61, 54, 3, 31, 121, 80, 47, 72, 53, 15, 74, 25, 118, 6, 79, 60, 67, 37, 95, 108, 50, 12, 22, 96, 21, 83, 117, 62, 8, 110, 93, 103, 9, 55, 28 } } } } }, 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 { "33", "1 -0.36", "10 0.1", "11 0.27", "12 0.28", "13 0.7", "14 -0.15", "15 0.37", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.27", "22 0.27", "23 -0.15", "24 -0.15", "25 0.08", "26 0.28", "3 -0.57", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "46 0.15", "47 0.15", "5 -0.62", "6 -0.62", "7 0.41", "9 0.31" } }, { 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 { 7, 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 { "7", "1 2 acceptor", "1 4 cation", "3 3 5 7 cation", "3 5 6 13 cation", "6 10 17 18 23 24 25 rings", "6 5 6 7 8 9 13 rings", "6 8 9 14 16 19 20 rings" } } }, count { heavy-atom 26, 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 } } }