PC-Compounds ::= { { id { id cid 59513829 }, 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 }, element { f, f, f, f, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 28, 29, 29, 30, 31, 31, 32, 32, 34, 35, 35, 36 }, aid2 { 34, 33, 33, 33, 30, 7, 13, 18, 14, 16, 27, 22, 30, 47, 27, 29, 48, 27, 28, 13, 14, 16, 17, 15, 19, 20, 24, 21, 37, 23, 38, 22, 39, 25, 40, 23, 41, 26, 42, 28, 43, 26, 44, 45, 46, 31, 32, 33, 34, 49, 35, 50, 36, 36, 51, 52 }, order { single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 28418, 10, -4 }, { 58347, 10, -4 }, { 56321, 10, -4 }, { 56023, 10, -4 }, { 29455, 10, -4 }, { -28368, 10, -4 }, { -1674, 10, -3 }, { -17739, 10, -4 }, { 3328, 10, -3 }, { -9928, 10, -4 }, { -3043, 10, -3 }, { -25348, 10, -4 }, { -33829, 10, -4 }, { -15072, 10, -4 }, { -3536, 10, -4 }, { -27415, 10, -4 }, { -46058, 10, -4 }, { -34606, 10, -4 }, { 9289, 10, -4 }, { -5199, 10, -4 }, { -51971, 10, -4 }, { 2045, 10, -3 }, { -46141, 10, -4 }, { -38732, 10, -4 }, { 5962, 10, -4 }, { 18787, 10, -4 }, { -19856, 10, -4 }, { -39716, 10, -4 }, { 2225, 10, -4 }, { 36913, 10, -4 }, { 9445, 10, -4 }, { 7045, 10, -4 }, { 51846, 10, -4 }, { 21485, 10, -4 }, { 19086, 10, -4 }, { 26306, 10, -4 }, { -50568, 10, -4 }, { -29749, 10, -4 }, { 9995, 10, -4 }, { -15106, 10, -4 }, { -61278, 10, -4 }, { -51234, 10, -4 }, { -46422, 10, -4 }, { 4667, 10, -4 }, { 27393, 10, -4 }, { -48248, 10, -4 }, { 40889, 10, -4 }, { -1274, 10, -3 }, { 6299, 10, -4 }, { 151, 10, -3 }, { 22841, 10, -4 }, { 35681, 10, -4 } }, y { { -11998, 10, -4 }, { 14121, 10, -4 }, { 29397, 10, -4 }, { 8293, 10, -4 }, { 19589, 10, -4 }, { 26599, 10, -4 }, { 27792, 10, -4 }, { -15493, 10, -4 }, { 1367, 10, -3 }, { -37614, 10, -4 }, { -32873, 10, -4 }, { 6822, 10, -4 }, { 1382, 10, -3 }, { 15905, 10, -4 }, { 13572, 10, -4 }, { -6762, 10, -4 }, { 10858, 10, -4 }, { 36343, 10, -4 }, { 14751, 10, -4 }, { 10137, 10, -4 }, { 20303, 10, -4 }, { 12496, 10, -4 }, { 33512, 10, -4 }, { -10283, 10, -4 }, { 7884, 10, -4 }, { 906, 10, -3 }, { -28196, 10, -4 }, { -23609, 10, -4 }, { -36493, 10, -4 }, { 16993, 10, -4 }, { -24566, 10, -4 }, { -47309, 10, -4 }, { 17196, 10, -4 }, { -23452, 10, -4 }, { -46196, 10, -4 }, { -34268, 10, -4 }, { 1039, 10, -4 }, { 45997, 10, -4 }, { 17359, 10, -4 }, { 9229, 10, -4 }, { 18255, 10, -4 }, { 40813, 10, -4 }, { -3203, 10, -4 }, { 5222, 10, -4 }, { 7273, 10, -4 }, { -27315, 10, -4 }, { 11854, 10, -4 }, { -47155, 10, -4 }, { -16071, 10, -4 }, { -56655, 10, -4 }, { -54616, 10, -4 }, { -33397, 10, -4 } }, z { { 1042, 10, -3 }, { -6932, 10, -4 }, { 8508, 10, -4 }, { 13936, 10, -4 }, { 12239, 10, -4 }, { 8188, 10, -4 }, { 1221, 10, -4 }, { -226, 10, -3 }, { -10255, 10, -4 }, { -2723, 10, -4 }, { -13103, 10, -4 }, { -164, 10, -3 }, { 6585, 10, -4 }, { -4594, 10, -4 }, { -12915, 10, -4 }, { -575, 10, -3 }, { 13235, 10, -4 }, { 16064, 10, -4 }, { -7556, 10, -4 }, { -26333, 10, -4 }, { 20786, 10, -4 }, { -15612, 10, -4 }, { 22315, 10, -4 }, { -1282, 10, -3 }, { -3439, 10, -3 }, { -2903, 10, -3 }, { -62, 10, -2 }, { -16263, 10, -4 }, { 4286, 10, -4 }, { 2855, 10, -4 }, { 3866, 10, -4 }, { 1166, 10, -3 }, { 4581, 10, -4 }, { 10821, 10, -4 }, { 18612, 10, -4 }, { 18196, 10, -4 }, { 12291, 10, -4 }, { 16804, 10, -4 }, { 2918, 10, -4 }, { -30724, 10, -4 }, { 25964, 10, -4 }, { 28486, 10, -4 }, { -15657, 10, -4 }, { -4484, 10, -3 }, { -35425, 10, -4 }, { -21843, 10, -4 }, { -16768, 10, -4 }, { -4772, 10, -4 }, { -2084, 10, -4 }, { 12077, 10, -4 }, { 24355, 10, -4 }, { 23609, 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 "038C1BE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1053119, 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 { 55933, 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 { "10305334 12 18272649022007833064", "10369192 42 12759144834190139118", "11513181 2 18272647957109912118", "12156800 1 14426937899161160854", "12422481 6 17822006454923480544", "12788726 201 17834416878635909189", "13111901 51 18266444435596936901", "14004853 49 18114196232434204300", "14020679 6 18201166545508187120", "14028597 1 18340767148126148023", "14040221 222 17408754962621799162", "14363568 33 17975137535326250930", "14400156 260 18200334199249106067", "14840074 17 17603579772914967108", "14955137 171 17548437911783230983", "15351339 4 17902486509456266394", "16120349 306 18409448093929547491", "21033648 29 17986417524084982401", "21796203 349 17687764748042238610", "21814621 53 17132109135886449866", "3380486 145 17611163984605630830", "4112364 45 17840038347289018529", "463206 1 17761765569879137175", "563151 74 18120917443751233420", "57527452 28 17606381392745626687", "6287921 2 18265043648576069234", "9896288 288 18340505425292321857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67601, 10, -2 }, { 1007, 10, -2 }, { 628, 10, -2 }, { 264, 10, -2 }, { 27, 10, -1 }, { 682, 10, -2 }, { 143, 10, -2 }, { -938, 10, -2 }, { -634, 10, -2 }, { 249, 10, -2 }, { -281, 10, -2 }, { -51, 10, -2 }, { -77, 10, -2 }, { -459, 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 { 1511489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 134, 46, 158, 36, 72, 104, 33, 138, 124, 79, 116, 32, 142, 164, 122, 123, 81, 41, 107, 23, 39, 115, 38, 4, 82, 77, 92, 145, 84, 162, 74, 85, 136, 61, 47, 87, 160, 103, 14, 161, 52, 67, 48, 121, 110, 25, 68, 129, 17, 60, 70, 139, 97, 54, 155, 106, 27, 22, 94, 45, 80, 24, 135, 7, 117, 40, 83, 133, 20, 140, 154, 148, 58, 34, 131, 66, 53, 95, 50, 88, 44, 100, 55, 69, 146, 91, 73, 51, 18, 64, 62, 6, 71, 28, 114, 2, 43, 156, 109, 21, 149, 56, 126, 147, 141, 19, 49, 30, 57, 98, 132, 10, 152, 31, 119, 151, 137, 105, 65, 112, 8, 163, 35, 111, 153, 101, 159, 3, 99, 9, 42, 150, 76, 157, 16, 127, 125, 11, 29, 63, 102, 128, 5, 113, 96, 118, 144, 143, 89, 86, 37, 78, 108, 12, 13, 90, 93, 15, 75, 120, 130, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.19", "10 -0.6", "11 -0.62", "12 -0.05", "13 -0.2", "14 0.23", "15 0.05", "16 0.36", "17 -0.11", "18 -0.18", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.72", "28 0.16", "29 0.1", "3 -0.34", "30 0.57", "31 -0.15", "32 -0.15", "33 1.08", "34 0.19", "35 -0.15", "36 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.4", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 0.6", "7 -0.71", "8 -0.62", "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 { 7, 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 { "11", "1 10 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 8 10 11 27 cation", "5 6 7 12 13 14 rings", "6 15 19 20 22 25 26 rings", "6 29 31 32 34 35 36 rings", "6 6 13 17 18 21 23 rings", "6 8 11 16 24 27 28 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 6 } } }