PC-Compounds ::= { { id { id cid 70029354 }, 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 { cl, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 32, 10, 21, 23, 29, 71, 29, 33, 38, 35, 39, 11, 13, 20, 18, 19, 23, 11, 15, 40, 41, 42, 13, 24, 25, 26, 43, 44, 16, 17, 29, 45, 23, 46, 47, 18, 48, 49, 19, 50, 51, 52, 53, 54, 55, 22, 28, 22, 27, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 33, 34, 31, 66, 32, 67, 32, 68, 35, 36, 69, 37, 37, 70, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 15, bottom 11, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 27, bottom 22, below 56, parity counterclockwise, 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 { { 38025, 10, -4 }, { 352, 10, -4 }, { -24014, 10, -4 }, { -93599, 10, -4 }, { -84335, 10, -4 }, { 39544, 10, -4 }, { 50209, 10, -4 }, { 10167, 10, -4 }, { -4178, 10, -3 }, { -7199, 10, -4 }, { -685, 10, -4 }, { 25301, 10, -4 }, { 12827, 10, -4 }, { -70597, 10, -4 }, { -20973, 10, -4 }, { -636, 10, -2 }, { -61507, 10, -4 }, { -50019, 10, -4 }, { -47958, 10, -4 }, { 17137, 10, -4 }, { 14592, 10, -4 }, { 19145, 10, -4 }, { -28986, 10, -4 }, { 23823, 10, -4 }, { 37546, 10, -4 }, { 27682, 10, -4 }, { 20683, 10, -4 }, { 22333, 10, -4 }, { -833, 10, -2 }, { 25516, 10, -4 }, { 28821, 10, -4 }, { 30318, 10, -4 }, { 32883, 10, -4 }, { 13904, 10, -4 }, { 38307, 10, -4 }, { 19329, 10, -4 }, { 31531, 10, -4 }, { 36582, 10, -4 }, { 61996, 10, -4 }, { -8198, 10, -4 }, { -8422, 10, -4 }, { 2952, 10, -4 }, { 13321, 10, -4 }, { 428, 10, -3 }, { -73054, 10, -4 }, { -2652, 10, -3 }, { -19962, 10, -4 }, { -62214, 10, -4 }, { -69855, 10, -4 }, { -66304, 10, -4 }, { -59867, 10, -4 }, { -44966, 10, -4 }, { -51266, 10, -4 }, { -4918, 10, -3 }, { -41615, 10, -4 }, { 17643, 10, -4 }, { 14595, 10, -4 }, { 32187, 10, -4 }, { 23797, 10, -4 }, { 38754, 10, -4 }, { 46679, 10, -4 }, { 3768, 10, -3 }, { 36623, 10, -4 }, { 19169, 10, -4 }, { 29016, 10, -4 }, { 21077, 10, -4 }, { 26897, 10, -4 }, { 32453, 10, -4 }, { 445, 10, -3 }, { 14069, 10, -4 }, { -102024, 10, -4 }, { 35696, 10, -4 }, { 40244, 10, -4 }, { 41793, 10, -4 }, { 25838, 10, -4 }, { 70642, 10, -4 }, { 62936, 10, -4 }, { 61858, 10, -4 } }, y { { 22, 10, -4 }, { -5343, 10, -4 }, { -7623, 10, -4 }, { -8094, 10, -4 }, { 1272, 10, -3 }, { -9818, 10, -4 }, { -35328, 10, -4 }, { 24945, 10, -4 }, { -8395, 10, -4 }, { 6748, 10, -4 }, { 18456, 10, -4 }, { 40534, 10, -4 }, { 38926, 10, -4 }, { -6793, 10, -4 }, { 3657, 10, -4 }, { -1032, 10, -3 }, { 1743, 10, -4 }, { -16797, 10, -4 }, { -498, 10, -3 }, { 1883, 10, -3 }, { -4086, 10, -4 }, { 4757, 10, -4 }, { -4623, 10, -4 }, { 3239, 10, -3 }, { 35283, 10, -4 }, { 55324, 10, -4 }, { -18038, 10, -4 }, { 26609, 10, -4 }, { 572, 10, -4 }, { -829, 10, -4 }, { 2091, 10, -3 }, { 717, 10, -3 }, { -20216, 10, -4 }, { -28702, 10, -4 }, { -33056, 10, -4 }, { -41543, 10, -4 }, { -4372, 10, -3 }, { -7056, 10, -4 }, { -34237, 10, -4 }, { 9362, 10, -4 }, { 25995, 10, -4 }, { 15192, 10, -4 }, { 4547, 10, -3 }, { 43013, 10, -4 }, { -15975, 10, -4 }, { 12947, 10, -4 }, { -1879, 10, -4 }, { -1241, 10, -4 }, { -1709, 10, -3 }, { 3562, 10, -4 }, { 11582, 10, -4 }, { -18677, 10, -4 }, { -26471, 10, -4 }, { -14342, 10, -4 }, { 1539, 10, -4 }, { 879, 10, -4 }, { 35015, 10, -4 }, { 34372, 10, -4 }, { 21615, 10, -4 }, { 40245, 10, -4 }, { 37574, 10, -4 }, { 24425, 10, -4 }, { 56588, 10, -4 }, { 59447, 10, -4 }, { 61349, 10, -4 }, { 37379, 10, -4 }, { -11576, 10, -4 }, { 2736, 10, -3 }, { -27257, 10, -4 }, { -49843, 10, -4 }, { -3455, 10, -4 }, { -53751, 10, -4 }, { 2976, 10, -4 }, { -14233, 10, -4 }, { -7462, 10, -4 }, { -36213, 10, -4 }, { -24146, 10, -4 }, { -41616, 10, -4 } }, z { { -45168, 10, -4 }, { 2313, 10, -4 }, { -13534, 10, -4 }, { -1242, 10, -4 }, { -483, 10, -4 }, { 14488, 10, -4 }, { 15415, 10, -4 }, { 117, 10, -3 }, { 1416, 10, -4 }, { 1262, 10, -4 }, { 87, 10, -2 }, { 13434, 10, -4 }, { 4451, 10, -4 }, { 3292, 10, -4 }, { 7076, 10, -4 }, { -9864, 10, -4 }, { 12174, 10, -4 }, { -73, 10, -2 }, { 1429, 10, -3 }, { -9256, 10, -4 }, { 1657, 10, -4 }, { -9929, 10, -4 }, { -265, 10, -3 }, { 26403, 10, -4 }, { 5706, 10, -4 }, { 16936, 10, -4 }, { 2297, 10, -4 }, { -19866, 10, -4 }, { 355, 10, -4 }, { -21214, 10, -4 }, { -30826, 10, -4 }, { -31547, 10, -4 }, { 8697, 10, -4 }, { -3613, 10, -4 }, { 9188, 10, -4 }, { -3121, 10, -4 }, { 3279, 10, -4 }, { 28158, 10, -4 }, { 7457, 10, -4 }, { -9352, 10, -4 }, { 10605, 10, -4 }, { 18498, 10, -4 }, { -4302, 10, -4 }, { 1003, 10, -3 }, { 879, 10, -3 }, { 8806, 10, -4 }, { 1648, 10, -3 }, { -15886, 10, -4 }, { -15804, 10, -4 }, { 21866, 10, -4 }, { 7578, 10, -4 }, { -16826, 10, -4 }, { -2292, 10, -4 }, { 19866, 10, -4 }, { 20316, 10, -4 }, { 10905, 10, -4 }, { 31689, 10, -4 }, { 3321, 10, -3 }, { 24546, 10, -4 }, { -3966, 10, -4 }, { 11364, 10, -4 }, { 4522, 10, -4 }, { 23143, 10, -4 }, { 22466, 10, -4 }, { 7882, 10, -4 }, { -20326, 10, -4 }, { -22032, 10, -4 }, { -38785, 10, -4 }, { -8771, 10, -4 }, { -7747, 10, -4 }, { -317, 10, -3 }, { 3623, 10, -4 }, { 30496, 10, -4 }, { 34569, 10, -4 }, { 30212, 10, -4 }, { 13852, 10, -4 }, { 332, 10, -3 }, { -627, 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 "042C902A00000001" }, { 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 { 1510028, 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 { 66048, 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 { "10169797 241 18272650143416830245", "10721379 63 18342463663870012945", "11093857 5 17830465238431520739", "11115154 58 18266187127651796035", "11607047 191 17771898600722301088", "11763715 3 18125456211155651994", "12166972 35 18113899308375648774", "131258 43 18124892166234023254", 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142, 10, -2 }, { -15, 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 { 1596936, 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 { 4272, 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, 18, 59, 69, 62, 31, 61, 6, 13, 52, 38, 33, 48, 46, 65, 9, 54, 44, 47, 40, 63, 43, 73, 57, 21, 45, 34, 15, 25, 67, 27, 10, 66, 41, 22, 68, 24, 50, 60, 7, 42, 12, 35, 71, 55, 37, 39, 8, 30, 17, 32, 2, 70, 26, 19, 11, 56, 74, 14, 64, 36, 5, 72, 3, 58, 53, 4, 23, 51, 49, 28, 20, 16, 29 } } } } }, 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 { "40", "1 -0.18", "10 0.28", "11 0.37", "13 0.37", "14 0.06", "15 0.06", "18 0.3", "19 0.3", "2 -0.56", "20 0.1", "21 0.57", "22 -0.14", "23 0.57", "27 -0.14", "28 -0.15", "29 0.66", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.18", "33 0.08", "34 -0.15", "35 0.08", "36 -0.15", "37 -0.15", "38 0.28", "39 0.28", "4 -0.65", "5 -0.57", "6 -0.36", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.36", "70 0.15", "71 0.5", "72 0.15", "8 -0.84", "9 -0.66" } }, { 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 { 112, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "3 4 5 29 anion", "4 12 24 25 26 hydrophobe", "6 20 22 28 30 31 32 rings", "6 27 33 34 35 36 37 rings", "6 9 14 16 17 18 19 rings", "7 2 8 10 11 20 21 22 rings" } } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }