PC-Compounds ::= { { id { id cid 60189725 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, o, o, o, o, o, n, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 27, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 43, 24, 64, 25, 28, 31, 36, 12, 37, 15, 19, 25, 20, 21, 28, 18, 23, 27, 25, 32, 63, 28, 33, 65, 38, 14, 15, 16, 17, 18, 22, 44, 45, 20, 46, 47, 21, 48, 49, 19, 24, 50, 51, 52, 53, 54, 23, 26, 29, 55, 56, 30, 57, 58, 59, 60, 31, 61, 31, 62, 34, 35, 37, 38, 39, 66, 40, 67, 68, 69, 70, 41, 42, 43, 71, 43, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 7, top 18, bottom 24, below 50, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 52438, 10, -4 }, { 48967, 10, -4 }, { 16751, 10, -4 }, { -49573, 10, -4 }, { 4983, 10, -4 }, { -75514, 10, -4 }, { 21124, 10, -4 }, { -27896, 10, -4 }, { 26581, 10, -4 }, { 36946, 10, -4 }, { -45333, 10, -4 }, { -77617, 10, -4 }, { -984, 10, -4 }, { 769, 10, -3 }, { 8138, 10, -4 }, { -12418, 10, -4 }, { -704, 10, -3 }, { 21507, 10, -4 }, { 3001, 10, -3 }, { -22717, 10, -4 }, { -17596, 10, -4 }, { 4316, 10, -4 }, { 16342, 10, -4 }, { 38219, 10, -4 }, { 24414, 10, -4 }, { -7708, 10, -4 }, { 40634, 10, -4 }, { -41662, 10, -4 }, { 16906, 10, -4 }, { -7302, 10, -4 }, { 484, 10, -3 }, { 40903, 10, -4 }, { -57761, 10, -4 }, { 53936, 10, -4 }, { 31767, 10, -4 }, { 17744, 10, -4 }, { -63658, 10, -4 }, { -66884, 10, -4 }, { 57832, 10, -4 }, { 35662, 10, -4 }, { -59897, 10, -4 }, { -65786, 10, -4 }, { 48694, 10, -4 }, { 10505, 10, -4 }, { 2951, 10, -4 }, { -8299, 10, -4 }, { -17818, 10, -4 }, { -1178, 10, -3 }, { 855, 10, -4 }, { 36647, 10, -4 }, { -18314, 10, -4 }, { -30786, 10, -4 }, { -21868, 10, -4 }, { -132, 10, -2 }, { 3228, 10, -3 }, { 42522, 10, -4 }, { -17339, 10, -4 }, { 43756, 10, -4 }, { 46637, 10, -4 }, { 42006, 10, -4 }, { 26615, 10, -4 }, { -16627, 10, -4 }, { 44142, 10, -4 }, { 54027, 10, -4 }, { -39332, 10, -4 }, { 61153, 10, -4 }, { 21456, 10, -4 }, { 22985, 10, -4 }, { 23786, 10, -4 }, { 1598, 10, -3 }, { 67977, 10, -4 }, { 28543, 10, -4 }, { -54, 10, -1 }, { -68754, 10, -4 }, { -53921, 10, -4 }, { -55495, 10, -4 }, { -72023, 10, -4 }, { -69064, 10, -4 } }, y { { -61815, 10, -4 }, { 1793, 10, -4 }, { -274, 10, -2 }, { 2769, 10, -4 }, { 67701, 10, -4 }, { -22588, 10, -4 }, { -4668, 10, -4 }, { -3914, 10, -4 }, { 29448, 10, -4 }, { -2029, 10, -3 }, { -918, 10, -3 }, { -26218, 10, -4 }, { 7677, 10, -4 }, { 18869, 10, -4 }, { -1433, 10, -4 }, { 13191, 10, -4 }, { -516, 10, -4 }, { 18116, 10, -4 }, { 687, 10, -3 }, { 2528, 10, -4 }, { -10611, 10, -4 }, { 31027, 10, -4 }, { 37474, 10, -4 }, { 10888, 10, -4 }, { -18278, 10, -4 }, { 37205, 10, -4 }, { 32349, 10, -4 }, { -3116, 10, -4 }, { 4979, 10, -3 }, { 49514, 10, -4 }, { 55724, 10, -4 }, { -30899, 10, -4 }, { -15234, 10, -4 }, { -31378, 10, -4 }, { -40863, 10, -4 }, { 73555, 10, -4 }, { -16054, 10, -4 }, { -21721, 10, -4 }, { -41819, 10, -4 }, { -51304, 10, -4 }, { -11487, 10, -4 }, { -23923, 10, -4 }, { -51782, 10, -4 }, { 371, 10, -3 }, { -10607, 10, -4 }, { 17757, 10, -4 }, { 2118, 10, -3 }, { 6353, 10, -4 }, { -5718, 10, -4 }, { 3901, 10, -4 }, { -5225, 10, -4 }, { 7178, 10, -4 }, { -15584, 10, -4 }, { -18513, 10, -4 }, { 10651, 10, -4 }, { 20897, 10, -4 }, { 32535, 10, -4 }, { 39456, 10, -4 }, { 23261, 10, -4 }, { 36671, 10, -4 }, { 54158, 10, -4 }, { 54183, 10, -4 }, { -13337, 10, -4 }, { 4453, 10, -4 }, { -7547, 10, -4 }, { -23677, 10, -4 }, { -40894, 10, -4 }, { 75951, 10, -4 }, { 67349, 10, -4 }, { 8304, 10, -3 }, { -42196, 10, -4 }, { -59039, 10, -4 }, { -19159, 10, -4 }, { -9371, 10, -4 }, { -2331, 10, -4 }, { -26247, 10, -4 }, { -32329, 10, -4 }, { -15049, 10, -4 } }, z { { -27018, 10, -4 }, { 24813, 10, -4 }, { 15314, 10, -4 }, { 16827, 10, -4 }, { -2079, 10, -3 }, { -17015, 10, -4 }, { 14314, 10, -4 }, { 12389, 10, -4 }, { 541, 10, -4 }, { 6324, 10, -4 }, { -2596, 10, -4 }, { -3768, 10, -4 }, { 11635, 10, -4 }, { 6042, 10, -4 }, { 20593, 10, -4 }, { 20643, 10, -4 }, { -139, 10, -4 }, { 6235, 10, -4 }, { 11223, 10, -4 }, { 24463, 10, -4 }, { 4356, 10, -4 }, { -799, 10, -4 }, { -3901, 10, -4 }, { 23465, 10, -4 }, { 12125, 10, -4 }, { -4897, 10, -4 }, { -1472, 10, -4 }, { 941, 10, -3 }, { -1054, 10, -3 }, { -11558, 10, -4 }, { -14286, 10, -4 }, { -2197, 10, -4 }, { -5707, 10, -4 }, { -7148, 10, -4 }, { -5634, 10, -4 }, { -23291, 10, -4 }, { -18043, 10, -4 }, { 2795, 10, -4 }, { -15535, 10, -4 }, { -14022, 10, -4 }, { -31495, 10, -4 }, { 17315, 10, -4 }, { -18972, 10, -4 }, { 29999, 10, -4 }, { 2348, 10, -3 }, { 29732, 10, -4 }, { 15477, 10, -4 }, { -7283, 10, -4 }, { -5703, 10, -4 }, { 3044, 10, -4 }, { 30823, 10, -4 }, { 30213, 10, -4 }, { -4379, 10, -4 }, { 10533, 10, -4 }, { 32662, 10, -4 }, { 22601, 10, -4 }, { -3082, 10, -4 }, { 622, 10, -3 }, { -941, 10, -4 }, { -1142, 10, -3 }, { -12484, 10, -4 }, { -14634, 10, -4 }, { 8038, 10, -4 }, { 32679, 10, -4 }, { -10633, 10, -4 }, { -4546, 10, -4 }, { -2323, 10, -4 }, { -13976, 10, -4 }, { -29996, 10, -4 }, { -28472, 10, -4 }, { -1939, 10, -3 }, { -16751, 10, -4 }, { -36605, 10, -4 }, { -37569, 10, -4 }, { -31014, 10, -4 }, { 20232, 10, -4 }, { 20551, 10, -4 }, { 22817, 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 "03966C1D00000001" }, { 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 { 1246683, 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 { 76302, 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 { "10556698 54 17246063586114476335", "10622 236 18060137618300160667", "11017883 126 18269267031952645799", "11069576 57 18271241741803172107", "11093857 51 18052254286984306120", "11135609 149 18411695474385584645", "11331351 85 18199479770438724753", "13690498 29 17905625306316555770", "14918310 93 18060143137417227686", 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3037, 10, -2 }, { 1148, 10, -2 }, { 36, 10, -2 }, { -2791, 10, -2 }, { 599, 10, -2 }, { -1738, 10, -2 }, { 1209, 10, -2 }, { 4, 10, -1 }, { -4, 10, -1 }, { 25, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1784292, 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 { 4481, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 44, 41, 12, 46, 33, 48, 18, 52, 54, 25, 36, 24, 13, 11, 42, 51, 50, 4, 9, 28, 31, 30, 21, 37, 3, 32, 40, 39, 26, 6, 38, 20, 35, 23, 14, 7, 27, 49, 29, 22, 34, 43, 19, 17, 53, 45, 47, 16, 8, 15, 5, 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 { "50", "1 -0.19", "10 -0.55", "11 -0.49", "12 -0.41", "13 0.18", "14 -0.18", "15 0.3", "18 -0.33", "19 0.48", "2 -0.68", "20 0.3", "21 0.3", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 0.26", "28 0.69", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.12", "33 0.06", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.04", "38 0.11", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.18", "42 0.18", "43 0.19", "5 -0.36", "57 0.15", "6 -0.02", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.37", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "8 -0.66", "9 0.05" } }, { 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 { 96, 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 { "15", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 cation", "5 6 12 33 37 38 rings", "5 9 14 18 22 23 rings", "6 22 23 26 29 30 31 rings", "6 32 34 35 39 40 43 rings", "6 7 13 14 15 18 19 rings", "6 8 13 16 17 20 21 rings" } } }, count { heavy-atom 43, 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 } } }