PC-Compounds ::= { { id { id cid 60188828 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 13, 18, 50, 24, 29, 7, 10, 13, 9, 16, 42, 7, 8, 9, 30, 11, 31, 10, 32, 33, 18, 34, 35, 36, 16, 19, 13, 14, 15, 37, 17, 38, 39, 17, 40, 41, 20, 43, 44, 45, 46, 21, 47, 22, 48, 22, 23, 49, 24, 25, 26, 27, 51, 28, 52, 28, 53, 54, 55, 56, 57 }, order { double, 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, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 6, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 18, bottom 6, below 34, 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 }, conformers { { x { { -1222, 10, -4 }, { -54664, 10, -4 }, { 27049, 10, -4 }, { -16235, 10, -4 }, { -26348, 10, -4 }, { -32905, 10, -4 }, { -18691, 10, -4 }, { -32894, 10, -4 }, { -3643, 10, -3 }, { -2482, 10, -3 }, { -8532, 10, -4 }, { -9209, 10, -4 }, { -8409, 10, -4 }, { 829, 10, -4 }, { -3033, 10, -4 }, { -12863, 10, -4 }, { 1138, 10, -4 }, { -50101, 10, -4 }, { 5264, 10, -4 }, { -3286, 10, -4 }, { 14621, 10, -4 }, { 1035, 10, -3 }, { 28769, 10, -4 }, { 34529, 10, -4 }, { 36667, 10, -4 }, { 48187, 10, -4 }, { 50327, 10, -4 }, { 56087, 10, -4 }, { 25824, 10, -4 }, { -40086, 10, -4 }, { -18475, 10, -4 }, { -42975, 10, -4 }, { -27934, 10, -4 }, { -36549, 10, -4 }, { -31361, 10, -4 }, { -18751, 10, -4 }, { -19463, 10, -4 }, { -2952, 10, -4 }, { 10471, 10, -4 }, { 5416, 10, -4 }, { -996, 10, -3 }, { -28805, 10, -4 }, { -6401, 10, -4 }, { 10856, 10, -4 }, { -57404, 10, -4 }, { -49712, 10, -4 }, { 8814, 10, -4 }, { -6457, 10, -4 }, { 17437, 10, -4 }, { -63393, 10, -4 }, { 32384, 10, -4 }, { 52746, 10, -4 }, { 56476, 10, -4 }, { 66721, 10, -4 }, { 19146, 10, -4 }, { 35585, 10, -4 }, { 21536, 10, -4 } }, y { { -21448, 10, -4 }, { 32145, 10, -4 }, { -6075, 10, -4 }, { -14526, 10, -4 }, { 24722, 10, -4 }, { 19, 10, -2 }, { -107, 10, -3 }, { -4598, 10, -4 }, { 1676, 10, -3 }, { -17316, 10, -4 }, { 9286, 10, -4 }, { -38385, 10, -4 }, { -24116, 10, -4 }, { -48785, 10, -4 }, { -40783, 10, -4 }, { 21621, 10, -4 }, { -54736, 10, -4 }, { 19679, 10, -4 }, { 6904, 10, -4 }, { 30864, 10, -4 }, { 16286, 10, -4 }, { 2824, 10, -3 }, { 13553, 10, -4 }, { 2494, 10, -4 }, { 22147, 10, -4 }, { 28, 10, -4 }, { 19682, 10, -4 }, { 8621, 10, -4 }, { -3094, 10, -4 }, { -3664, 10, -4 }, { -1379, 10, -4 }, { -6745, 10, -4 }, { 1749, 10, -4 }, { 19888, 10, -4 }, { -25763, 10, -4 }, { -19716, 10, -4 }, { -4232, 10, -3 }, { -55458, 10, -4 }, { -44672, 10, -4 }, { -34229, 10, -4 }, { -40973, 10, -4 }, { 34047, 10, -4 }, { -62507, 10, -4 }, { -58355, 10, -4 }, { 1209, 10, -3 }, { 20103, 10, -4 }, { -2297, 10, -4 }, { 40306, 10, -4 }, { 3566, 10, -3 }, { 33774, 10, -4 }, { 30794, 10, -4 }, { -8573, 10, -4 }, { 26363, 10, -4 }, { 6698, 10, -4 }, { -10492, 10, -4 }, { -3757, 10, -4 }, { 6856, 10, -4 } }, z { { 19112, 10, -4 }, { 252, 10, -3 }, { -11897, 10, -4 }, { 2942, 10, -4 }, { -3027, 10, -4 }, { 3215, 10, -4 }, { 8372, 10, -4 }, { -10719, 10, -4 }, { 3731, 10, -4 }, { -8546, 10, -4 }, { 3679, 10, -4 }, { 3646, 10, -4 }, { 9385, 10, -4 }, { 904, 10, -3 }, { -10289, 10, -4 }, { -1653, 10, -4 }, { -5191, 10, -4 }, { -2395, 10, -4 }, { 4926, 10, -4 }, { -6173, 10, -4 }, { 566, 10, -4 }, { -5058, 10, -4 }, { 1879, 10, -4 }, { -437, 10, -3 }, { 9516, 10, -4 }, { -2984, 10, -4 }, { 10903, 10, -4 }, { 4653, 10, -4 }, { -25784, 10, -4 }, { 9423, 10, -4 }, { 19334, 10, -4 }, { -14394, 10, -4 }, { -18151, 10, -4 }, { 14263, 10, -4 }, { -6178, 10, -4 }, { -17306, 10, -4 }, { 4377, 10, -4 }, { 16831, 10, -4 }, { 1225, 10, -3 }, { -12708, 10, -4 }, { -18738, 10, -4 }, { -6162, 10, -4 }, { -6898, 10, -4 }, { -8634, 10, -4 }, { 601, 10, -4 }, { -13333, 10, -4 }, { 9422, 10, -4 }, { -10559, 10, -4 }, { -8655, 10, -4 }, { -1442, 10, -4 }, { 14535, 10, -4 }, { -7815, 10, -4 }, { 16862, 10, -4 }, { 5737, 10, -4 }, { -30284, 10, -4 }, { -30694, 10, -4 }, { -27318, 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 "0396689C00000001" }, { 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 { 1057333, 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 { 5605, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 17906169552495018025", "10675989 125 18126851499395203064", "10764073 3 17679325176445705083", "10906281 52 18339938090120035220", "10940486 97 18189623924364381140", "11014199 57 17689153830744116046", "11445158 3 17604725494344125861", "12156800 1 16769809075558964014", "12553582 1 17111861911779295426", "12788726 201 17756438405892498667", "13140716 1 18338515231583162409", "138480 1 17546164108377360562", "140371 6 17762328515732490277", "14117953 113 17479468175582228502", "14363568 33 17835813997332952771", "14659021 117 17980742042065258912", "14725015 67 18196929096683155319", "14790565 3 18408888408347300681", "14844126 61 18191297393809127538", "15927050 60 18341610366202131215", "15961568 22 17401757528784177154", "17913733 40 18268449966307022593", "20028762 73 18341057423596388339", "20775438 99 16543791533309103975", "20775530 9 17398952068793168594", "21033648 29 18343293799349571513", "21133410 171 17115447295493553154", "23559900 14 18273491291255357584", "3298306 158 18265341599020622271", "3380486 145 17399242335752343091", "38695281 34 18410851041029067419", "5080951 261 17899665090300768128", "5265222 85 18335998497071214876", "532947 4 18268435624767674471", "5385378 56 18194972842496627073", "6669772 16 18269271279147585670", "9709674 26 18197781201030143096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56924, 10, -2 }, { 899, 10, -2 }, { 621, 10, -2 }, { 133, 10, -2 }, { 646, 10, -2 }, { 956, 10, -2 }, { 43, 10, -2 }, { -834, 10, -2 }, { -63, 10, -2 }, { -49, 10, -1 }, { -14, 10, -2 }, { 69, 10, -2 }, { 61, 10, -2 }, { 66, 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 { 1243179, 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 { 3101, 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 { 1, 16, 14, 18, 9, 19, 15, 5, 17, 7, 11, 12, 8, 4, 13, 3, 10, 2, 6 } } } } }, 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 { "31", "1 -0.57", "10 0.3", "11 -0.14", "12 0.05", "13 0.58", "16 0.1", "18 0.28", "19 -0.15", "2 -0.68", "20 -0.15", "22 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "4 -0.66", "42 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "7 0.44", "9 0.37" } }, { 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 { 68, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 5 donor", "4 12 14 15 17 rings", "5 4 6 7 8 10 rings", "6 11 16 19 20 21 22 rings", "6 23 24 25 26 27 28 rings", "6 5 6 7 9 11 16 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }