PC-Compounds ::= { { id { id cid 60032748 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 31, 31, 32, 32, 33, 34, 35, 35, 36 }, aid2 { 17, 29, 17, 18, 52, 29, 31, 66, 30, 32, 67, 30, 33, 11, 12, 13, 37, 11, 14, 15, 38, 12, 14, 16, 39, 13, 15, 16, 40, 17, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 19, 20, 21, 53, 22, 54, 28, 56, 28, 57, 24, 25, 29, 55, 26, 58, 59, 27, 60, 61, 27, 62, 63, 64, 65, 30, 34, 35, 33, 34, 36, 68, 36, 69, 70 }, order { double, double, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 46152, 10, -4 }, { -6577, 10, -3 }, { 43336, 10, -4 }, { -70387, 10, -4 }, { -21177, 10, -4 }, { -1937, 10, -3 }, { 69408, 10, -4 }, { 73409, 10, -4 }, { 73592, 10, -4 }, { 92379, 10, -4 }, { 65299, 10, -4 }, { 65915, 10, -4 }, { 84585, 10, -4 }, { 69935, 10, -4 }, { 8854, 10, -3 }, { 887, 10, -2 }, { 5051, 10, -3 }, { 29274, 10, -4 }, { 21001, 10, -4 }, { 23688, 10, -4 }, { 714, 10, -3 }, { 9829, 10, -4 }, { -88352, 10, -4 }, { -91493, 10, -4 }, { -94186, 10, -4 }, { -9412, 10, -3 }, { -10141, 10, -3 }, { 1554, 10, -4 }, { -73554, 10, -4 }, { -12781, 10, -4 }, { -57746, 10, -4 }, { -34039, 10, -4 }, { -32644, 10, -4 }, { -46395, 10, -4 }, { -56666, 10, -4 }, { -44153, 10, -4 }, { 64189, 10, -4 }, { 70859, 10, -4 }, { 71041, 10, -4 }, { 103144, 10, -4 }, { 67677, 10, -4 }, { 55134, 10, -4 }, { 68601, 10, -4 }, { 87312, 10, -4 }, { 87284, 10, -4 }, { 75809, 10, -4 }, { 59583, 10, -4 }, { 91243, 10, -4 }, { 94186, 10, -4 }, { 9154, 10, -3 }, { 94328, 10, -4 }, { 48536, 10, -4 }, { 24593, 10, -4 }, { 30024, 10, -4 }, { -93081, 10, -4 }, { 974, 10, -4 }, { 5681, 10, -4 }, { -83679, 10, -4 }, { -100659, 10, -4 }, { -101125, 10, -4 }, { -86367, 10, -4 }, { -10006, 10, -3 }, { -84678, 10, -4 }, { -101251, 10, -4 }, { -11189, 10, -3 }, { -78178, 10, -4 }, { -18518, 10, -4 }, { -46463, 10, -4 }, { -65587, 10, -4 }, { -43418, 10, -4 } }, y { { -11614, 10, -4 }, { -17926, 10, -4 }, { 9299, 10, -4 }, { 517, 10, -3 }, { 453, 10, -3 }, { 26645, 10, -4 }, { 2935, 10, -4 }, { -10744, 10, -4 }, { -21942, 10, -4 }, { -6474, 10, -4 }, { 852, 10, -4 }, { -9955, 10, -4 }, { 5356, 10, -4 }, { -23603, 10, -4 }, { -813, 10, -3 }, { -19296, 10, -4 }, { -1379, 10, -4 }, { 10798, 10, -4 }, { 82, 10, -3 }, { 22254, 10, -4 }, { 2296, 10, -4 }, { 23729, 10, -4 }, { -10657, 10, -4 }, { -23491, 10, -4 }, { -12551, 10, -4 }, { -33904, 10, -4 }, { -2598, 10, -3 }, { 1375, 10, -3 }, { -8445, 10, -4 }, { 15278, 10, -4 }, { 11035, 10, -4 }, { 9277, 10, -4 }, { 23104, 10, -4 }, { 2859, 10, -4 }, { 24938, 10, -4 }, { 31164, 10, -4 }, { 11383, 10, -4 }, { -12078, 10, -4 }, { -31073, 10, -4 }, { -462, 10, -3 }, { 9992, 10, -4 }, { -11921, 10, -4 }, { -8741, 10, -4 }, { 6727, 10, -4 }, { 14614, 10, -4 }, { -31899, 10, -4 }, { -26909, 10, -4 }, { 91, 10, -3 }, { -16425, 10, -4 }, { -18304, 10, -4 }, { -27811, 10, -4 }, { 17246, 10, -4 }, { -8297, 10, -4 }, { 301, 10, -2 }, { -2175, 10, -4 }, { -56, 10, -2 }, { 32722, 10, -4 }, { -26672, 10, -4 }, { -22027, 10, -4 }, { -4476, 10, -4 }, { -1266, 10, -3 }, { -42304, 10, -4 }, { -37845, 10, -4 }, { -30969, 10, -4 }, { -2452, 10, -3 }, { 1172, 10, -3 }, { -5214, 10, -4 }, { -7907, 10, -4 }, { 31167, 10, -4 }, { 41974, 10, -4 } }, z { { 13059, 10, -4 }, { -3508, 10, -4 }, { 2651, 10, -4 }, { -2501, 10, -4 }, { -4, 10, -2 }, { 898, 10, -4 }, { -8189, 10, -4 }, { 1265, 10, -3 }, { -10003, 10, -4 }, { -3493, 10, -4 }, { 6528, 10, -4 }, { -15928, 10, -4 }, { -9459, 10, -4 }, { 4873, 10, -4 }, { 11305, 10, -4 }, { -11153, 10, -4 }, { 7891, 10, -4 }, { 213, 10, -3 }, { 7281, 10, -4 }, { -3541, 10, -4 }, { 6763, 10, -4 }, { -406, 10, -3 }, { -4151, 10, -4 }, { -11854, 10, -4 }, { 9897, 10, -4 }, { -107, 10, -3 }, { 9629, 10, -4 }, { 1091, 10, -4 }, { -3376, 10, -4 }, { 557, 10, -4 }, { -1626, 10, -4 }, { -695, 10, -4 }, { 127, 10, -4 }, { -1583, 10, -4 }, { -815, 10, -4 }, { 72, 10, -4 }, { -12797, 10, -4 }, { 23231, 10, -4 }, { -15496, 10, -4 }, { -434, 10, -3 }, { 12155, 10, -4 }, { -15735, 10, -4 }, { -26501, 10, -4 }, { -19995, 10, -4 }, { -4233, 10, -4 }, { 9047, 10, -4 }, { 5745, 10, -4 }, { 16897, 10, -4 }, { 15736, 10, -4 }, { -21702, 10, -4 }, { -7136, 10, -4 }, { -982, 10, -4 }, { 11845, 10, -4 }, { -7599, 10, -4 }, { -9245, 10, -4 }, { 10986, 10, -4 }, { -855, 10, -3 }, { -18826, 10, -4 }, { -17712, 10, -4 }, { 12471, 10, -4 }, { 17587, 10, -4 }, { -4782, 10, -4 }, { 286, 10, -3 }, { 19362, 10, -4 }, { 6745, 10, -4 }, { -2421, 10, -4 }, { -949, 10, -4 }, { -2184, 10, -4 }, { -86, 10, -3 }, { 698, 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 "039406EC00000001" }, { 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 { 1000601, 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 { 8368, 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 { "10100884 174 18409728500045620155", "10162869 55 17313104155696829592", "10258705 36 18059299768506563054", "10280341 67 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"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 { 1, 6, 13, 2, 8, 4, 10, 18, 16, 20, 21, 14, 22, 11, 7, 3, 17, 12, 15, 5, 19, 9 } } } } }, 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 -0.57", "11 0.06", "17 0.57", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.06", "28 0.05", "29 0.57", "3 -0.55", "30 0.13", "31 0.12", "32 -0.15", "33 0.23", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.55", "5 0.03", "52 0.37", "53 0.15", "54 0.15", "56 0.15", "57 0.15", "6 -0.57", "66 0.37", "67 0.27", "68 0.15", "69 0.15", "70 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 { 92, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "3 5 6 30 cation", "5 23 24 25 26 27 rings", "5 5 6 30 32 33 rings", "6 18 19 20 21 22 28 rings", "6 31 32 33 34 35 36 rings", "6 7 8 10 11 13 15 rings", "6 7 8 9 11 12 14 rings", "6 7 9 10 12 13 16 rings", "6 8 9 10 14 15 16 rings" } } }, count { heavy-atom 36, 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 36 } } }