PC-Compounds ::= { { id { id cid 20694927 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 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, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 37, 38, 38, 38 }, aid2 { 17, 31, 17, 18, 54, 21, 24, 58, 23, 24, 30, 31, 63, 11, 12, 13, 17, 11, 14, 15, 39, 12, 14, 16, 40, 13, 15, 16, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 19, 20, 21, 55, 22, 56, 23, 23, 57, 25, 26, 27, 28, 59, 29, 60, 30, 61, 30, 62, 32, 33, 34, 36, 64, 37, 65, 36, 37, 38, 66, 67, 68, 69, 70 }, order { double, double, 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 47212, 10, -4 }, { -65315, 10, -4 }, { 50199, 10, -4 }, { 1139, 10, -4 }, { -2391, 10, -4 }, { -63415, 10, -4 }, { 69221, 10, -4 }, { 8999, 10, -3 }, { 88793, 10, -4 }, { 90566, 10, -4 }, { 7464, 10, -3 }, { 73451, 10, -4 }, { 75216, 10, -4 }, { 94078, 10, -4 }, { 95839, 10, -4 }, { 94642, 10, -4 }, { 54244, 10, -4 }, { 3695, 10, -3 }, { 26436, 10, -4 }, { 34963, 10, -4 }, { 13603, 10, -4 }, { 21989, 10, -4 }, { 11132, 10, -4 }, { -8078, 10, -4 }, { -22267, 10, -4 }, { -30936, 10, -4 }, { -27308, 10, -4 }, { -44652, 10, -4 }, { -41023, 10, -4 }, { -49696, 10, -4 }, { -70242, 10, -4 }, { -8502, 10, -3 }, { -91904, 10, -4 }, { -91363, 10, -4 }, { -112432, 10, -4 }, { -105771, 10, -4 }, { -105229, 10, -4 }, { -12726, 10, -3 }, { 93798, 10, -4 }, { 91746, 10, -4 }, { 94779, 10, -4 }, { 70373, 10, -4 }, { 71913, 10, -4 }, { 69601, 10, -4 }, { 69219, 10, -4 }, { 72494, 10, -4 }, { 71345, 10, -4 }, { 105002, 10, -4 }, { 90104, 10, -4 }, { 93132, 10, -4 }, { 106794, 10, -4 }, { 105576, 10, -4 }, { 91071, 10, -4 }, { 57286, 10, -4 }, { 2733, 10, -3 }, { 43396, 10, -4 }, { 20411, 10, -4 }, { -744, 10, -4 }, { -27212, 10, -4 }, { -20835, 10, -4 }, { -51291, 10, -4 }, { -44154, 10, -4 }, { -68778, 10, -4 }, { -86868, 10, -4 }, { -8622, 10, -3 }, { -111275, 10, -4 }, { -110323, 10, -4 }, { -130823, 10, -4 }, { -132084, 10, -4 }, { -130455, 10, -4 } }, y { { -16453, 10, -4 }, { -1912, 10, -3 }, { 6747, 10, -4 }, { 2496, 10, -4 }, { 24313, 10, -4 }, { 2492, 10, -4 }, { -7581, 10, -4 }, { -3171, 10, -4 }, { -23469, 10, -4 }, { -445, 10, -4 }, { -2116, 10, -4 }, { -2233, 10, -3 }, { 604, 10, -4 }, { -1792, 10, -3 }, { 4974, 10, -4 }, { -1521, 10, -3 }, { -6469, 10, -4 }, { 11706, 10, -4 }, { 2692, 10, -4 }, { 2536, 10, -3 }, { 8154, 10, -4 }, { 30619, 10, -4 }, { 21774, 10, -4 }, { 12547, 10, -4 }, { 9975, 10, -4 }, { 19626, 10, -4 }, { -2172, 10, -4 }, { 17131, 10, -4 }, { -4666, 10, -4 }, { 4984, 10, -4 }, { -901, 10, -3 }, { -8558, 10, -4 }, { -20389, 10, -4 }, { 3685, 10, -4 }, { -7706, 10, -4 }, { -19958, 10, -4 }, { 4116, 10, -4 }, { -7252, 10, -4 }, { 715, 10, -4 }, { -33965, 10, -4 }, { 5378, 10, -4 }, { -7745, 10, -4 }, { 8365, 10, -4 }, { -26521, 10, -4 }, { -28428, 10, -4 }, { 11211, 10, -4 }, { -3062, 10, -4 }, { -18835, 10, -4 }, { -23825, 10, -4 }, { 15548, 10, -4 }, { 4454, 10, -4 }, { -16083, 10, -4 }, { -19159, 10, -4 }, { 13972, 10, -4 }, { -798, 10, -3 }, { 32169, 10, -4 }, { 41295, 10, -4 }, { -7364, 10, -4 }, { 29147, 10, -4 }, { -9846, 10, -4 }, { 24743, 10, -4 }, { -14282, 10, -4 }, { 9969, 10, -4 }, { -30006, 10, -4 }, { 1308, 10, -3 }, { -29237, 10, -4 }, { 13711, 10, -4 }, { -1545, 10, -3 }, { -8026, 10, -4 }, { 2084, 10, -4 } }, z { { 1998, 10, -4 }, { -7455, 10, -4 }, { -549, 10, -4 }, { 679, 10, -4 }, { -1673, 10, -4 }, { 1607, 10, -4 }, { 743, 10, -4 }, { -12898, 10, -4 }, { 2032, 10, -4 }, { 12174, 10, -4 }, { -12611, 10, -4 }, { 225, 10, -3 }, { 12352, 10, -4 }, { -11311, 10, -4 }, { -1227, 10, -4 }, { 13618, 10, -4 }, { 838, 10, -4 }, { -9, 10, -2 }, { 261, 10, -4 }, { -2374, 10, -4 }, { -14, 10, -3 }, { -2751, 10, -4 }, { -1605, 10, -4 }, { -286, 10, -4 }, { 193, 10, -4 }, { 5312, 10, -4 }, { -4454, 10, -4 }, { 5785, 10, -4 }, { -3982, 10, -4 }, { 1138, 10, -4 }, { -2564, 10, -4 }, { -1029, 10, -4 }, { 646, 10, -4 }, { -1314, 10, -4 }, { 1852, 10, -4 }, { 2103, 10, -4 }, { 144, 10, -4 }, { 3399, 10, -4 }, { -22409, 10, -4 }, { 3106, 10, -4 }, { 20445, 10, -4 }, { -21022, 10, -4 }, { -14298, 10, -4 }, { 11642, 10, -4 }, { -5844, 10, -4 }, { 11852, 10, -4 }, { 21953, 10, -4 }, { -11679, 10, -4 }, { -19659, 10, -4 }, { -2315, 10, -4 }, { -1422, 10, -4 }, { 13688, 10, -4 }, { 23209, 10, -4 }, { -1415, 10, -4 }, { 1431, 10, -4 }, { -3256, 10, -4 }, { -3903, 10, -4 }, { 1921, 10, -4 }, { 9015, 10, -4 }, { -8625, 10, -4 }, { 9805, 10, -4 }, { -7795, 10, -4 }, { 5916, 10, -4 }, { 923, 10, -4 }, { -3035, 10, -4 }, { 342, 10, -3 }, { -178, 10, -4 }, { 9729, 10, -4 }, { -6395, 10, -4 }, { 8154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "013BC78F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1176744, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 83706, 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 { "10 15 12247681569263939197", "10076449 9 17458060461398827413", "10168742 298 16877948226173441858", "10533779 47 15984830303214502830", "10580692 12 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value fval { 1691225, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 5, 6, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "17 0.57", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.23", "24 0.13", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.55", "30 0.12", "31 0.54", "32 0.09", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 0.14", "4 0.03", "5 -0.57", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.27", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 donor", "3 4 5 24 cation", "5 4 5 21 23 24 rings", "6 18 19 20 21 22 23 rings", "6 25 26 27 28 29 30 rings", "6 32 33 34 35 36 37 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 38, 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 14 } } }