PC-Compounds ::= { { id { id cid 46046051 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 8, 22, 8, 9, 10, 22, 26, 54, 27, 30, 7, 11, 12, 32, 8, 33, 34, 13, 35, 36, 14, 15, 37, 38, 39, 40, 41, 42, 20, 21, 17, 43, 18, 44, 17, 18, 19, 45, 46, 22, 47, 48, 23, 49, 24, 50, 25, 51, 25, 52, 53, 27, 55, 56, 28, 29, 57, 31, 58, 31, 59, 60 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -43452, 10, -4 }, { 27959, 10, -4 }, { -29136, 10, -4 }, { 41779, 10, -4 }, { 4873, 10, -3 }, { -61909, 10, -4 }, { -52212, 10, -4 }, { -41225, 10, -4 }, { -28645, 10, -4 }, { -16777, 10, -4 }, { -54546, 10, -4 }, { -72745, 10, -4 }, { -19629, 10, -4 }, { -15369, 10, -4 }, { -6301, 10, -4 }, { 6991, 10, -4 }, { -3485, 10, -4 }, { 5582, 10, -4 }, { 19694, 10, -4 }, { -12936, 10, -4 }, { -17952, 10, -4 }, { 30023, 10, -4 }, { -4564, 10, -4 }, { -9582, 10, -4 }, { -2888, 10, -4 }, { 53091, 10, -4 }, { 52195, 10, -4 }, { 54902, 10, -4 }, { 53996, 10, -4 }, { 4795, 10, -3 }, { 50461, 10, -4 }, { -66778, 10, -4 }, { -57796, 10, -4 }, { -47679, 10, -4 }, { -38615, 10, -4 }, { -25377, 10, -4 }, { -49135, 10, -4 }, { -47334, 10, -4 }, { -61617, 10, -4 }, { -68425, 10, -4 }, { -79906, 10, -4 }, { -78312, 10, -4 }, { -23178, 10, -4 }, { -7027, 10, -4 }, { -2479, 10, -4 }, { 13669, 10, -4 }, { 17683, 10, -4 }, { 23834, 10, -4 }, { -14173, 10, -4 }, { -23216, 10, -4 }, { 647, 10, -4 }, { -8326, 10, -4 }, { 3621, 10, -4 }, { 42562, 10, -4 }, { 53669, 10, -4 }, { 62171, 10, -4 }, { 57652, 10, -4 }, { 56039, 10, -4 }, { 4515, 10, -3 }, { 49688, 10, -4 } }, y { { 20464, 10, -4 }, { 22449, 10, -4 }, { 2347, 10, -4 }, { 22351, 10, -4 }, { -5556, 10, -4 }, { 4775, 10, -4 }, { -1267, 10, -4 }, { 8332, 10, -4 }, { -11206, 10, -4 }, { 9818, 10, -4 }, { 9145, 10, -4 }, { -5418, 10, -4 }, { -20287, 10, -4 }, { 19143, 10, -4 }, { 7675, 10, -4 }, { 24183, 10, -4 }, { 26325, 10, -4 }, { 14857, 10, -4 }, { 31871, 10, -4 }, { -30717, 10, -4 }, { -18295, 10, -4 }, { 25104, 10, -4 }, { -39154, 10, -4 }, { -26734, 10, -4 }, { -37163, 10, -4 }, { 15907, 10, -4 }, { 943, 10, -4 }, { -5363, 10, -4 }, { -19231, 10, -4 }, { -19029, 10, -4 }, { -26269, 10, -4 }, { 13591, 10, -4 }, { -4316, 10, -4 }, { -1022, 10, -3 }, { -15676, 10, -4 }, { -10343, 10, -4 }, { 763, 10, -4 }, { 17115, 10, -4 }, { 12987, 10, -4 }, { -14402, 10, -4 }, { -1141, 10, -4 }, { -8469, 10, -4 }, { 20832, 10, -4 }, { 678, 10, -4 }, { 33497, 10, -4 }, { 13118, 10, -4 }, { 41746, 10, -4 }, { 33965, 10, -4 }, { -32373, 10, -4 }, { -10492, 10, -4 }, { -47276, 10, -4 }, { -25228, 10, -4 }, { -43739, 10, -4 }, { 24691, 10, -4 }, { 19069, 10, -4 }, { 19456, 10, -4 }, { 221, 10, -4 }, { -24545, 10, -4 }, { -24044, 10, -4 }, { -37081, 10, -4 } }, z { { 5642, 10, -4 }, { -16513, 10, -4 }, { 9635, 10, -4 }, { 214, 10, -3 }, { -14622, 10, -4 }, { -9448, 10, -4 }, { 878, 10, -4 }, { 5451, 10, -4 }, { 15343, 10, -4 }, { 8256, 10, -4 }, { -22142, 10, -4 }, { -13046, 10, -4 }, { 7489, 10, -4 }, { -2022, 10, -4 }, { 17214, 10, -4 }, { 5616, 10, -4 }, { -3342, 10, -4 }, { 15892, 10, -4 }, { 4205, 10, -4 }, { 13891, 10, -4 }, { -6214, 10, -4 }, { -4699, 10, -4 }, { 659, 10, -3 }, { -13515, 10, -4 }, { -7113, 10, -4 }, { -4111, 10, -4 }, { -3285, 10, -4 }, { 8752, 10, -4 }, { 918, 10, -3 }, { -13822, 10, -4 }, { -228, 10, -3 }, { -5097, 10, -4 }, { 981, 10, -3 }, { -3513, 10, -4 }, { 15812, 10, -4 }, { 25771, 10, -4 }, { -26667, 10, -4 }, { -20114, 10, -4 }, { -29574, 10, -4 }, { -17587, 10, -4 }, { -20144, 10, -4 }, { -4122, 10, -4 }, { -9379, 10, -4 }, { 25475, 10, -4 }, { -11445, 10, -4 }, { 22943, 10, -4 }, { -153, 10, -4 }, { 14146, 10, -4 }, { 24559, 10, -4 }, { -11629, 10, -4 }, { 11573, 10, -4 }, { -24198, 10, -4 }, { -128, 10, -2 }, { 11992, 10, -4 }, { -1459, 10, -3 }, { 889, 10, -4 }, { 17636, 10, -4 }, { 18426, 10, -4 }, { -23027, 10, -4 }, { -2176, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BE9B6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 905918, 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 { 40597, 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 { "10254770 206 18264475205971783370", "107951 10 17749388226019744099", "11477941 20 17407688311293718127", "11991303 11 17896598573993677019", "12422481 6 18050887478161589099", "12645989 146 17842289064507389598", "12838863 1 18269827636780648150", "13122387 1 17907593428278314966", "1361 2 18412545379672899874", "15183329 4 18335139786705160185", "16628084 112 18409443661792407709", "17852330 53 8788331201358135109", "19315092 285 14260804827677604972", "19319366 153 17676199140038389890", "19958102 18 18334011692159791101", "21315764 371 15339123433474232188", "21344244 246 18342453751660721295", "23559900 14 18197501933746556456", "3298306 158 18192148196480655196", "3383291 50 18413669123448650923", "340366 18 18114186388073612989", "3729539 64 18410853248605061397", "4173938 306 18197469970736829672", "4394409 98 18187923924410086470", "463206 1 18337117869017670272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61128, 10, -2 }, { 1483, 10, -2 }, { 467, 10, -2 }, { 165, 10, -2 }, { 127, 10, -2 }, { 229, 10, -2 }, { -2, 10, -1 }, { 38, 10, -2 }, { -583, 10, -2 }, { -271, 10, -2 }, { 6, 10, -2 }, { 85, 10, -2 }, { 21, 10, -2 }, { 26, 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 { 1290565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 108, 27, 92, 99, 115, 130, 72, 100, 77, 94, 71, 31, 82, 121, 102, 50, 148, 95, 146, 47, 113, 160, 91, 57, 159, 38, 24, 116, 26, 56, 61, 138, 122, 135, 78, 139, 83, 151, 75, 51, 120, 126, 64, 124, 133, 69, 6, 39, 84, 127, 105, 53, 32, 103, 97, 40, 33, 106, 155, 35, 42, 156, 66, 137, 74, 125, 140, 89, 59, 118, 81, 18, 44, 11, 162, 67, 149, 141, 23, 25, 101, 98, 80, 76, 157, 79, 136, 41, 86, 96, 43, 114, 2, 14, 68, 88, 52, 90, 19, 144, 112, 153, 93, 85, 132, 21, 150, 117, 152, 147, 70, 49, 145, 154, 4, 5, 131, 13, 119, 123, 15, 161, 7, 134, 48, 22, 20, 87, 129, 37, 34, 143, 110, 28, 45, 107, 55, 10, 158, 46, 142, 3, 62, 30, 12, 29, 109, 128, 16, 104, 111, 73, 36, 17, 63, 8, 9, 58, 65, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.12", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.2", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.44", "27 0.17", "28 -0.15", "29 -0.15", "3 -0.48", "30 0.16", "31 -0.15", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "7 0.06", "8 0.57", "9 0.44" } }, { 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 { 11, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "3 6 11 12 hydrophobe", "6 10 14 15 16 17 18 rings", "6 13 20 21 23 24 25 rings", "6 5 27 28 29 30 31 rings" } } }, count { heavy-atom 31, 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 2 } } }