PC-Compounds ::= { { id { id cid 69964051 }, 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 }, element { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 10, 13, 11, 39, 12, 40, 15, 43, 10, 16, 20, 14, 22, 38, 18, 20, 16, 25, 19, 25, 11, 28, 12, 29, 13, 30, 15, 31, 17, 19, 32, 33, 34, 18, 21, 35, 36, 19, 37, 22, 23, 24, 26, 41, 27, 42, 44, 27, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 5, bottom 11, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 17, bottom 19, below 32, parity any, 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 }, conformers { { x { { 42879, 10, -4 }, { 37576, 10, -4 }, { 60242, 10, -4 }, { 56859, 10, -4 }, { 20221, 10, -4 }, { -35295, 10, -4 }, { 3517, 10, -4 }, { 756, 10, -3 }, { -16421, 10, -4 }, { 34338, 10, -4 }, { 40945, 10, -4 }, { 55661, 10, -4 }, { 5566, 10, -3 }, { -26589, 10, -4 }, { 57081, 10, -4 }, { 8732, 10, -4 }, { -35033, 10, -4 }, { -1508, 10, -4 }, { -14487, 10, -4 }, { 16573, 10, -4 }, { -4891, 10, -3 }, { -48377, 10, -4 }, { -6094, 10, -3 }, { -59965, 10, -4 }, { -5439, 10, -4 }, { -72684, 10, -4 }, { -72199, 10, -4 }, { 33572, 10, -4 }, { 38092, 10, -4 }, { 62025, 10, -4 }, { 63321, 10, -4 }, { -23769, 10, -4 }, { 48794, 10, -4 }, { 6654, 10, -3 }, { -32674, 10, -4 }, { -33825, 10, -4 }, { 23795, 10, -4 }, { -33016, 10, -4 }, { 43019, 10, -4 }, { 69588, 10, -4 }, { -61283, 10, -4 }, { -59652, 10, -4 }, { 57808, 10, -4 }, { -7361, 10, -4 }, { -82287, 10, -4 }, { -81435, 10, -4 } }, y { { -7196, 10, -4 }, { 2228, 10, -3 }, { 17054, 10, -4 }, { -30158, 10, -4 }, { -1388, 10, -4 }, { -6839, 10, -4 }, { -15211, 10, -4 }, { 18656, 10, -4 }, { 14926, 10, -4 }, { 3456, 10, -4 }, { 8821, 10, -4 }, { 69, 10, -2 }, { -6332, 10, -4 }, { -6024, 10, -4 }, { -18421, 10, -4 }, { 5844, 10, -4 }, { 321, 10, -4 }, { -2904, 10, -4 }, { 2058, 10, -4 }, { -13965, 10, -4 }, { -937, 10, -4 }, { -5178, 10, -4 }, { 1812, 10, -4 }, { -6432, 10, -4 }, { 22317, 10, -4 }, { 301, 10, -4 }, { -3761, 10, -4 }, { 11006, 10, -4 }, { 2752, 10, -4 }, { 7115, 10, -4 }, { -6688, 10, -4 }, { -1623, 10, -3 }, { -19081, 10, -4 }, { -1807, 10, -3 }, { 1085, 10, -3 }, { -5341, 10, -4 }, { -21773, 10, -4 }, { -12174, 10, -4 }, { 25189, 10, -4 }, { 15205, 10, -4 }, { 5122, 10, -4 }, { -9442, 10, -4 }, { -3772, 10, -3 }, { 32569, 10, -4 }, { 2382, 10, -4 }, { -4773, 10, -4 } }, z { { -9064, 10, -4 }, { 1096, 10, -3 }, { -3743, 10, -4 }, { -1163, 10, -4 }, { -2091, 10, -4 }, { -9614, 10, -4 }, { 309, 10, -3 }, { -7376, 10, -4 }, { -4798, 10, -4 }, { -4405, 10, -4 }, { 8251, 10, -4 }, { 5174, 10, -4 }, { -2375, 10, -4 }, { 2142, 10, -4 }, { 677, 10, -3 }, { -3579, 10, -4 }, { 13569, 10, -4 }, { -319, 10, -4 }, { -1031, 10, -4 }, { 1923, 10, -4 }, { 8139, 10, -4 }, { -5157, 10, -4 }, { 14402, 10, -4 }, { -12616, 10, -4 }, { -7694, 10, -4 }, { 7017, 10, -4 }, { -6411, 10, -4 }, { -12322, 10, -4 }, { 16932, 10, -4 }, { 14067, 10, -4 }, { -10205, 10, -4 }, { 5047, 10, -4 }, { 13888, 10, -4 }, { 12262, 10, -4 }, { 15444, 10, -4 }, { 22862, 10, -4 }, { 3874, 10, -4 }, { -17885, 10, -4 }, { 18474, 10, -4 }, { -5699, 10, -4 }, { 24724, 10, -4 }, { -23036, 10, -4 }, { 4876, 10, -4 }, { -10672, 10, -4 }, { 11655, 10, -4 }, { -12048, 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 "042B911300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81141, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86983, 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 { "10299344 5 17988925573893216295", "10906281 52 18262536860853859669", "11089746 13 17989208166099435769", "11315181 36 17703791453583755843", "11524674 6 17603307077142106035", "11646440 116 18334584559667205945", "11719270 70 17385719184180681387", "11796584 16 15864074298998540993", "12166972 35 18343022207240093657", "12236239 1 18060420231564017367", "12516196 113 18410012152385613373", "13533116 47 18413106148247171498", "13862211 1 18407759226926577719", "13914758 101 18343582915821635169", "14251764 18 17989205962253536064", "14840074 17 18411697703499919919", "14849402 71 18129383872527498609", "15183329 4 17418098727965991667", "15461852 350 16630520740541975221", "1577012 14 17775288274488733337", "15849732 13 18272369798247763023", "18222031 100 17095245804793089684", "19141452 34 18272369818958111079", "20028762 73 18130785642425879078", "21130935 74 18411702101699957395", "21236236 1 18334857165536670989", "21267235 1 18261398814521086550", "21641784 216 17676784071307293653", "21792934 111 18336535041175043584", "22224240 67 18343579676814666802", "23081809 10 18131354115680011179", "23522609 53 18057067824231565825", "23536379 177 17203613683437358607", "23559900 14 17313108587269843725", "23569914 152 17183309865401240647", "23569914 2 16267942374797231905", "23569943 247 18192993725276529123", "23845131 108 17404025820787079809", "24771293 8 18269267036132126480", "255183 451 17843979048739757286", "3004659 81 16442786829714470750", "3009799 131 17967247620036183741", "34797466 226 15841278150258463360", "3633792 109 18273208674301843685", "4073 2 18267021837630025202", "4325135 7 17989488532789857252", "4340502 62 15791726416927106746", "5104073 3 18338228251133936688", "5265222 85 15213882508955347075", "59755656 215 17749669601837952426", "67856867 119 17559954493205063697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50727, 10, -2 }, { 1925, 10, -2 }, { 191, 10, -2 }, { 11, 10, -1 }, { 883, 10, -2 }, { 2, 10, -2 }, { 14, 10, -2 }, { 425, 10, -2 }, { 161, 10, -2 }, { -369, 10, -2 }, { -1, 10, -1 }, { 111, 10, -2 }, { -1, 10, -1 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1128412, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2705, 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, 26, 46, 58, 33, 67, 34, 39, 65, 21, 37, 38, 48, 19, 49, 60, 63, 23, 2, 40, 66, 4, 16, 68, 11, 27, 61, 54, 45, 47, 35, 51, 20, 56, 22, 59, 41, 43, 15, 64, 3, 17, 31, 30, 44, 62, 7, 55, 29, 14, 32, 12, 69, 10, 8, 50, 36, 52, 57, 28, 6, 18, 24, 25, 53, 42, 13, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.51", "15 0.28", "16 0.11", "17 0.14", "18 0.23", "19 0.17", "2 -0.68", "20 0.04", "21 -0.14", "22 0.1", "23 -0.15", "24 -0.15", "25 0.47", "26 -0.15", "27 -0.15", "3 -0.68", "37 0.15", "38 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "5 0.05", "6 -0.87", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 46, 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "3 5 7 20 cation", "3 5 8 16 cation", "3 8 9 25 cation", "5 1 10 11 12 13 rings", "5 5 7 16 18 20 rings", "5 6 14 17 21 22 rings", "6 21 22 23 24 26 27 rings", "6 8 9 16 18 19 25 rings" } } }, count { heavy-atom 27, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }