PC-Compounds ::= { { id { id cid 70679542 }, 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 }, element { o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 13, 15, 32, 36, 10, 12, 37, 13, 14, 44, 12, 47, 48, 19, 28, 29, 9, 10, 11, 12, 13, 15, 16, 17, 18, 38, 39, 23, 20, 40, 21, 41, 22, 42, 43, 20, 21, 45, 46, 24, 25, 26, 27, 30, 49, 31, 50, 33, 51, 34, 52, 53, 54, 55, 56, 57, 58, 32, 59, 32, 60, 35, 61, 35, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -1322, 10, 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-4 }, { -26652, 10, -4 }, { 11854, 10, -4 }, { -12918, 10, -4 }, { -34565, 10, -4 }, { -34045, 10, -4 }, { -15324, 10, -4 }, { 28416, 10, -4 }, { 3454, 10, -4 }, { -50145, 10, -4 }, { -44697, 10, -4 }, { -13858, 10, -4 }, { -12555, 10, -4 }, { 26704, 10, -4 }, { -3741, 10, -4 }, { 3684, 10, -3 }, { 45029, 10, -4 }, { 45495, 10, -4 }, { 23853, 10, -4 }, { 15774, 10, -4 }, { 33086, 10, -4 }, { 9882, 10, -4 }, { 10617, 10, -4 }, { 38274, 10, -4 }, { 7923, 10, -4 }, { 28987, 10, -4 }, { 42149, 10, -4 }, { 3224, 10, -3 }, { 27388, 10, -4 } }, z { { -6752, 10, -4 }, { -19111, 10, -4 }, { 23141, 10, -4 }, { -1249, 10, -4 }, { -2737, 10, -4 }, { 397, 10, -3 }, { -26562, 10, -4 }, { -7824, 10, -4 }, { -4364, 10, -4 }, { -5807, 10, -4 }, { -12604, 10, -4 }, { -335, 10, -4 }, { -4804, 10, -4 }, { -2652, 10, -4 }, { -7828, 10, -4 }, { -5323, 10, -4 }, { -2452, 10, -3 }, { 10629, 10, -4 }, { -21876, 10, -4 }, { -996, 10, -3 }, { -29158, 10, -4 }, { 13971, 10, -4 }, { 3221, 10, -4 }, { 976, 10, -3 }, { 21264, 10, -4 }, { 524, 10, -4 }, { 16154, 10, -4 }, { -19036, 10, -4 }, { -3893, 10, -3 }, { 12845, 10, -4 }, { 24348, 10, -4 }, { 20139, 10, -4 }, { 10761, 10, -4 }, { 26391, 10, -4 }, { 23694, 10, -4 }, { 30619, 10, -4 }, { 1043, 10, -4 }, { -4845, 10, -4 }, { -10824, 10, -4 }, { 4055, 10, -4 }, { -30363, 10, -4 }, { 1032, 10, -3 }, { 1874, 10, -3 }, { -102, 10, -3 }, { -3913, 10, -4 }, { -3848, 10, -3 }, { 479, 10, -3 }, { 6603, 10, -4 }, { 405, 10, -3 }, { 24614, 10, -4 }, { -9452, 10, -4 }, { 18778, 10, -4 }, { -9065, 10, -4 }, { -18103, 10, -4 }, { -23952, 10, -4 }, { -47429, 10, -4 }, { -38314, 10, -4 }, { -41218, 10, -4 }, { 9528, 10, -4 }, { 30029, 10, -4 }, { 8666, 10, -4 }, { 36474, 10, -4 }, { 31667, 10, -4 }, { 32105, 10, -4 }, { 25066, 10, -4 }, { 40562, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367BF600000001" }, { 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 { 118712, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66052, 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 { "10462674 125 18189051070263503507", "11578080 2 18338230475367767889", "12128747 34 17558861531306890596", "12422481 6 18113333124432835042", "12655364 74 16262348455300112600", "12788726 201 17023198118659424061", "13560911 43 17537161720245990675", "13965767 371 18191608375132364619", "14040222 75 14743563786082099433", "14068700 675 17477752950317263215", "14400156 162 16245982744263705130", "144659 39 17823958100668213888", "14840074 17 17823992336052672244", "15775530 1 18043246843005600012", "20587220 17 18125717886882189837", "21033648 29 18127711502261154803", "21756936 100 17631731698855654760", "21792965 68 17916008240016746328", "469060 322 18192136303589586460", "4742675 86 18340194237642127989", "5171179 24 18118959187919982031", "550186 7 17343526653867062854", "563151 248 11964486892323156639", "5951187 136 16553438201506801737", "6376802 137 15737658667345676811", "6523845 18 18411143550325556860", "9981440 41 18047995732710756732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70333, 10, -2 }, { 1077, 10, -2 }, { 528, 10, -2 }, { 356, 10, -2 }, { 846, 10, -2 }, { 289, 10, -2 }, { 76, 10, -2 }, { -715, 10, -2 }, { -882, 10, -2 }, { -127, 10, -2 }, { 67, 10, -2 }, { -318, 10, -2 }, { -406, 10, -2 }, { 23, 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 { 1530892, 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 { 3842, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 18, 81, 25, 65, 43, 28, 66, 44, 30, 97, 41, 19, 17, 87, 60, 82, 49, 62, 51, 35, 15, 95, 71, 32, 73, 78, 57, 8, 74, 12, 20, 96, 40, 91, 36, 94, 34, 55, 69, 3, 61, 86, 56, 52, 75, 84, 10, 11, 63, 38, 89, 24, 42, 22, 83, 88, 58, 77, 70, 26, 72, 67, 46, 27, 39, 50, 33, 37, 80, 54, 85, 92, 7, 76, 6, 14, 31, 64, 93, 9, 21, 48, 2, 45, 5, 79, 90, 59, 29, 16, 4, 47, 53, 68, 23, 13 } } } } }, 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 { "53", "1 -0.57", "10 -0.24", "11 0.05", "12 -0.07", "13 0.72", "14 0.3", "15 0.57", "16 -0.15", "17 -0.15", "18 0.14", "19 0.1", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.37", "29 0.37", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 0.27", "4 0.03", "40 0.15", "41 0.15", "44 0.37", "45 0.15", "46 0.15", "47 0.4", "48 0.4", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.88", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.84", "8 -0.05", "9 -0.09" } }, { 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 { 1, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 cation", "5 4 8 9 10 12 rings", "6 11 16 17 19 20 21 rings", "6 22 24 25 30 31 32 rings", "6 23 26 27 33 34 35 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 21 } } }