PC-Compounds ::= { { id { id cid 60184301 }, 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 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 39, 21, 55, 20, 22, 26, 33, 12, 13, 20, 14, 17, 22, 16, 19, 47, 20, 27, 52, 22, 28, 54, 12, 13, 14, 15, 40, 41, 42, 43, 44, 45, 16, 18, 17, 21, 46, 19, 23, 24, 48, 49, 25, 50, 26, 51, 26, 53, 29, 30, 31, 32, 34, 56, 35, 57, 36, 58, 37, 59, 60, 61, 62, 38, 63, 38, 64, 39, 65, 39, 66, 67 }, order { single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 21, bottom 16, below 46, parity counterclockwise, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -7857, 10, -3 }, { -33885, 10, -4 }, { 2738, 10, -3 }, { -29044, 10, -4 }, { 28548, 10, -4 }, { 18213, 10, -4 }, { -21342, 10, -4 }, { -9271, 10, -4 }, { 40529, 10, -4 }, { -43155, 10, -4 }, { 2757, 10, -4 }, { 16701, 10, -4 }, { 4436, 10, -4 }, { -8336, 10, -4 }, { 1479, 10, -4 }, { -10647, 10, -4 }, { -23324, 10, -4 }, { 10585, 10, -4 }, { 3546, 10, -4 }, { 28765, 10, -4 }, { -2762, 10, -3 }, { -31134, 10, -4 }, { 23969, 10, -4 }, { 9302, 10, -4 }, { 29834, 10, -4 }, { 226, 10, -2 }, { 53166, 10, -4 }, { -52203, 10, -4 }, { 63902, 10, -4 }, { 54886, 10, -4 }, { -63856, 10, -4 }, { -4946, 10, -3 }, { 20619, 10, -4 }, { 76362, 10, -4 }, { 67344, 10, -4 }, { -72766, 10, -4 }, { -58369, 10, -4 }, { 78083, 10, -4 }, { -70022, 10, -4 }, { 2405, 10, -3 }, { 16797, 10, -4 }, { -1262, 10, -4 }, { 349, 10, -3 }, { -69, 10, -2 }, { -8327, 10, -4 }, { -30949, 10, -4 }, { -16585, 10, -4 }, { -19157, 10, -4 }, { -34936, 10, -4 }, { 29852, 10, -4 }, { 3134, 10, -4 }, { 40127, 10, -4 }, { 40166, 10, -4 }, { -45796, 10, -4 }, { -36585, 10, -4 }, { 62697, 10, -4 }, { 47087, 10, -4 }, { -66112, 10, -4 }, { -40467, 10, -4 }, { 26921, 10, -4 }, { 17597, 10, -4 }, { 12077, 10, -4 }, { 84723, 10, -4 }, { 687, 10, -2 }, { -81838, 10, -4 }, { -56216, 10, -4 }, { 87783, 10, -4 } }, y { { 3149, 10, -3 }, { -33467, 10, -4 }, { 24935, 10, -4 }, { 22282, 10, -4 }, { -55208, 10, -4 }, { 12841, 10, -4 }, { 413, 10, -4 }, { -32493, 10, -4 }, { 1868, 10, -3 }, { 5452, 10, -4 }, { 1215, 10, -4 }, { 552, 10, -3 }, { 11269, 10, -4 }, { 463, 10, -3 }, { -13553, 10, -4 }, { -19865, 10, -4 }, { -14224, 10, -4 }, { -22329, 10, -4 }, { -34264, 10, -4 }, { 19333, 10, -4 }, { -21244, 10, -4 }, { 1037, 10, -3 }, { -21624, 10, -4 }, { -4547, 10, -3 }, { -32765, 10, -4 }, { -44508, 10, -4 }, { 24182, 10, -4 }, { 12102, 10, -4 }, { 2255, 10, -3 }, { 31235, 10, -4 }, { 5676, 10, -4 }, { 25079, 10, -4 }, { -66949, 10, -4 }, { 27971, 10, -4 }, { 36656, 10, -4 }, { 12226, 10, -4 }, { 31628, 10, -4 }, { 35024, 10, -4 }, { 25203, 10, -4 }, { -2418, 10, -4 }, { 12167, 10, -4 }, { 20578, 10, -4 }, { 7237, 10, -4 }, { -785, 10, -4 }, { 15317, 10, -4 }, { -15658, 10, -4 }, { -39461, 10, -4 }, { -2328, 10, -3 }, { -15197, 10, -4 }, { -12592, 10, -4 }, { -54286, 10, -4 }, { 13713, 10, -4 }, { -32146, 10, -4 }, { -4055, 10, -4 }, { -37738, 10, -4 }, { 17075, 10, -4 }, { 32921, 10, -4 }, { -4435, 10, -4 }, { 30481, 10, -4 }, { -74449, 10, -4 }, { -71143, 10, -4 }, { -65166, 10, -4 }, { 26701, 10, -4 }, { 4215, 10, -3 }, { 7226, 10, -4 }, { 41709, 10, -4 }, { 39245, 10, -4 } }, z { { 26033, 10, -4 }, { -2248, 10, -3 }, { 13411, 10, -4 }, { -15322, 10, -4 }, { 18589, 10, -4 }, { -356, 10, -3 }, { -15371, 10, -4 }, { -2467, 10, -4 }, { -49, 10, -2 }, { -7788, 10, -4 }, { -10921, 10, -4 }, { -15994, 10, -4 }, { 734, 10, -4 }, { -21017, 10, -4 }, { -6153, 10, -4 }, { -7522, 10, -4 }, { -13045, 10, -4 }, { 22, 10, -3 }, { 2334, 10, -4 }, { 2539, 10, -4 }, { -25907, 10, -4 }, { -12896, 10, -4 }, { 4607, 10, -4 }, { 8443, 10, -4 }, { 10732, 10, -4 }, { 12592, 10, -4 }, { -1697, 10, -4 }, { 855, 10, -4 }, { -10451, 10, -4 }, { 10212, 10, -4 }, { 5039, 10, -4 }, { 5176, 10, -4 }, { 20208, 10, -4 }, { -7295, 10, -4 }, { 1337, 10, -3 }, { 1354, 10, -3 }, { 13677, 10, -4 }, { 4616, 10, -4 }, { 1786, 10, -3 }, { -1752, 10, -3 }, { -24699, 10, -4 }, { -56, 10, -4 }, { 10859, 10, -4 }, { -30448, 10, -4 }, { -23396, 10, -4 }, { -5313, 10, -4 }, { -2106, 10, -4 }, { -3256, 10, -3 }, { -31374, 10, -4 }, { 3352, 10, -4 }, { 9673, 10, -4 }, { -13756, 10, -4 }, { 14061, 10, -4 }, { -10175, 10, -4 }, { -30786, 10, -4 }, { -19764, 10, -4 }, { 17498, 10, -4 }, { 1746, 10, -4 }, { 2489, 10, -4 }, { 25101, 10, -4 }, { 10551, 10, -4 }, { 26829, 10, -4 }, { -14109, 10, -4 }, { 22642, 10, -4 }, { 16801, 10, -4 }, { 17096, 10, -4 }, { 7075, 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 "039656ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1193021, 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 { 7631, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10190108 129 18262812756842821396", "10190206 1 18129371765388445229", "10985338 8 17130995243954169637", "11007060 377 18128537261221161496", "11136131 41 18261671476256431347", "12988421 55 18335689585479245140", "13008946 113 18265618671456433889", "13540713 4 17533207575747504725", "13540713 5 18199447944899814447", "14444916 359 18334016095239215292", "14565420 104 18411427189258974081", "14955137 171 17908707228930190263", "15198563 99 10159161444649201208", "15324884 4 17097475510894455303", "15361156 5 17549538961526368012", "15664458 105 17682103392566389515", "15927050 60 18411698820176203110", "16067689 134 18342742922966047400", "16090146 7 17898277561938915654", "16992779 147 18336829680632510258", "16993089 31 14924486565370709584", "18393751 57 18261678176532883837", "19304152 47 18334295375303956573", "20505436 4 18201720665097836391", "21133410 62 17988376909935037001", "21424621 283 18343305894151445436", "21756936 100 17989207088221290165", "21796203 349 17977953380162389923", "3383291 50 17829033657249320138", "3411729 13 18341057328315654957", "4066623 53 12103846722209116875", "4144715 1 17834676377083546640", "44426695 248 17314525905044971075", "44880568 143 17843687905644313732", "4516262 110 18409721872784339045", "508180 173 16773517788894284808", "5385378 56 18408606941986398128", "563151 40 18338801224971002398", "563151 74 18335431149081325185", "57527295 17 17774149232293162852", "6058803 2 18126539320077381079", "6698420 124 18340490075580865872", "6703917 75 18191314968709956412", "9896288 288 18194405713091743859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74695, 10, -2 }, { 1858, 10, -2 }, { 811, 10, -2 }, { 211, 10, -2 }, { 188, 10, -2 }, { 1394, 10, -2 }, { -24, 10, -2 }, { -3445, 10, -2 }, { 902, 10, -2 }, { -875, 10, -2 }, { 608, 10, -2 }, { 23, 10, -1 }, { 61, 10, -2 }, { -521, 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 { 1648001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4028, 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 { 1, 29, 5, 55, 25, 33, 11, 21, 27, 24, 3, 54, 46, 42, 20, 51, 31, 37, 18, 62, 23, 41, 61, 60, 22, 32, 2, 38, 58, 35, 13, 52, 43, 30, 39, 10, 16, 28, 44, 17, 57, 59, 40, 14, 50, 53, 34, 7, 26, 12, 56, 47, 63, 9, 15, 45, 36, 6, 48, 8, 19, 49, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.19", "10 -0.55", "11 0.16", "12 0.22", "13 0.22", "14 0.3", "15 -0.16", "16 -0.33", "17 0.48", "19 -0.15", "2 -0.68", "20 0.69", "21 0.28", "22 0.69", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.12", "28 0.12", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "47 0.27", "5 -0.36", "50 0.15", "51 0.15", "52 0.37", "53 0.15", "54 0.37", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.51", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 0.03", "9 -0.55" } }, { 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 { 92, 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 { "15", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 11 12 13 rings", "5 8 15 16 18 19 rings", "6 18 19 23 24 25 26 rings", "6 27 29 30 34 35 38 rings", "6 28 31 32 36 37 39 rings", "6 7 11 14 15 16 17 rings" } } }, count { heavy-atom 39, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }