PC-Compounds ::= { { id { id cid 53377407 }, 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 }, element { s, o, o, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 21, 22, 26, 29, 27, 30, 8, 10, 12, 19, 21, 21, 22, 46, 9, 31, 32, 11, 33, 34, 11, 14, 13, 15, 35, 36, 16, 37, 17, 38, 18, 39, 40, 17, 19, 41, 42, 43, 44, 20, 45, 23, 24, 25, 27, 47, 26, 48, 28, 28, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { -5739, 10, -4 }, { -2108, 10, -3 }, { -70765, 10, -4 }, { -69044, 10, -4 }, { 65017, 10, -4 }, { 1858, 10, -4 }, { -21888, 10, -4 }, { 71185, 10, -4 }, { 62146, 10, -4 }, { 51709, 10, -4 }, { 49351, 10, -4 }, { 69873, 10, -4 }, { 36842, 10, -4 }, { 41283, 10, -4 }, { 73183, 10, -4 }, { 26358, 10, -4 }, { 28561, 10, -4 }, { 84202, 10, -4 }, { 13212, 10, -4 }, { 11105, 10, -4 }, { -8716, 10, -4 }, { -27404, 10, -4 }, { -42237, 10, -4 }, { -4876, 10, -3 }, { -49631, 10, -4 }, { -63549, 10, -4 }, { -62678, 10, -4 }, { -70073, 10, -4 }, { -63453, 10, -4 }, { -60869, 10, -4 }, { 71613, 10, -4 }, { 81409, 10, -4 }, { 6112, 10, -3 }, { 65989, 10, -4 }, { 78945, 10, -4 }, { 62585, 10, -4 }, { 35557, 10, -4 }, { 42748, 10, -4 }, { 76418, 10, -4 }, { 64291, 10, -4 }, { 20454, 10, -4 }, { 93278, 10, -4 }, { 86717, 10, -4 }, { 81097, 10, -4 }, { 18209, 10, -4 }, { -28231, 10, -4 }, { -42596, 10, -4 }, { -44305, 10, -4 }, { -8092, 10, -3 }, { -7078, 10, -3 }, { -5788, 10, -3 }, { -57067, 10, -4 }, { -67577, 10, -4 }, { -54302, 10, -4 }, { -55339, 10, -4 } }, y { { 30376, 10, -4 }, { -13575, 10, -4 }, { 16769, 10, -4 }, { -27584, 10, -4 }, { -753, 10, -3 }, { 579, 10, -3 }, { 9859, 10, -4 }, { 439, 10, -4 }, { 12759, 10, -4 }, { -3672, 10, -4 }, { 8051, 10, -4 }, { -20583, 10, -4 }, { 13956, 10, -4 }, { -9722, 10, -4 }, { -211, 10, -2 }, { 7821, 10, -4 }, { -3937, 10, -4 }, { -1136, 10, -3 }, { 13595, 10, -4 }, { 27154, 10, -4 }, { 13571, 10, -4 }, { -3116, 10, -4 }, { -3912, 10, -4 }, { -15512, 10, -4 }, { 6935, 10, -4 }, { 6184, 10, -4 }, { -16262, 10, -4 }, { -5414, 10, -4 }, { 28312, 10, -4 }, { -38294, 10, -4 }, { -5442, 10, -4 }, { 339, 10, -3 }, { 15222, 10, -4 }, { 21409, 10, -4 }, { -22937, 10, -4 }, { -28371, 10, -4 }, { 23007, 10, -4 }, { -18802, 10, -4 }, { -31267, 10, -4 }, { -19021, 10, -4 }, { -8753, 10, -4 }, { -13118, 10, -4 }, { -12616, 10, -4 }, { -97, 10, -3 }, { 35263, 10, -4 }, { 17709, 10, -4 }, { -23654, 10, -4 }, { 15644, 10, -4 }, { -6, 10, -1 }, { 35775, 10, -4 }, { 32747, 10, -4 }, { 2617, 10, -3 }, { -46484, 10, -4 }, { -42112, 10, -4 }, { -35483, 10, -4 } }, z { { -3897, 10, -4 }, { 918, 10, -4 }, { 10332, 10, -4 }, { -7233, 10, -4 }, { -1692, 10, -4 }, { -1435, 10, -4 }, { -1526, 10, -4 }, { -12275, 10, -4 }, { -14361, 10, -4 }, { -941, 10, -4 }, { -8237, 10, -4 }, { 2004, 10, -4 }, { -8838, 10, -4 }, { 5908, 10, -4 }, { 16883, 10, -4 }, { -1995, 10, -4 }, { 5326, 10, -4 }, { 20821, 10, -4 }, { -2408, 10, -4 }, { -3795, 10, -4 }, { -2102, 10, -4 }, { -88, 10, -4 }, { 486, 10, -4 }, { -3693, 10, -4 }, { 5199, 10, -4 }, { 5732, 10, -4 }, { -3161, 10, -4 }, { 1552, 10, -4 }, { 14443, 10, -4 }, { -11927, 10, -4 }, { -21537, 10, -4 }, { -9682, 10, -4 }, { -24966, 10, -4 }, { -8857, 10, -4 }, { -3703, 10, -4 }, { -547, 10, -4 }, { -14688, 10, -4 }, { 11661, 10, -4 }, { 19406, 10, -4 }, { 22933, 10, -4 }, { 10755, 10, -4 }, { 14958, 10, -4 }, { 31401, 10, -4 }, { 1935, 10, -3 }, { -4617, 10, -4 }, { -2656, 10, -4 }, { -7348, 10, -4 }, { 8802, 10, -4 }, { 1968, 10, -4 }, { 17689, 10, -4 }, { 612, 10, -3 }, { 23081, 10, -4 }, { -14725, 10, -4 }, { -4036, 10, -4 }, { -20954, 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 "032E797F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1034287, 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 { 50837, 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 13686294686553820550", "10299344 5 18335144188951199245", "11103572 95 18058449803173704102", "11135926 11 18262792969843806751", "11524674 6 16845293852115224015", "11963148 33 18412540999134196030", "11973863 73 17604707734016170272", "12107183 9 18340212899876993977", "12144603 126 18335997414697245052", "12166972 35 18200879603512576217", "12236239 1 18411987974385269869", "12516196 113 18411983589186841332", "12592606 108 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fval { 1262037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3304, 10, -1 } } } } }, data { { urn { label "Conformer", name "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 { 3, 30, 37, 34, 24, 31, 8, 20, 38, 28, 4, 41, 16, 7, 27, 45, 15, 22, 19, 29, 42, 14, 21, 26, 23, 11, 33, 25, 6, 18, 43, 39, 17, 12, 36, 5, 32, 10, 35, 13, 2, 40, 44, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.1", "11 -0.14", "12 0.37", "13 -0.15", "14 -0.15", "16 0.05", "17 -0.15", "19 0.17", "2 -0.57", "20 -0.11", "21 0.44", "22 0.54", "23 0.09", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "37 0.15", "38 0.15", "4 -0.36", "41 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "6 -0.57", "7 -0.49", "8 0.37", "9 0.14" } }, { 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 { 86, 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 { "10", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 1 6 19 20 21 rings", "5 5 8 9 10 11 rings", "6 10 11 13 14 16 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 30, 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 3 } } }