PC-Compounds ::= { { id { id cid 2674365 }, 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 }, element { s, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 2, 3, 8, 15, 14, 24, 25, 21, 27, 22, 28, 10, 11, 12, 13, 14, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 18, 19, 17, 41, 42, 20, 25, 21, 43, 23, 44, 24, 26, 22, 23, 45, 29, 46, 31, 47, 28, 48, 49, 50, 51, 30, 52, 31, 32, 53, 54, 55, 56 }, order { double, double, single, single, double, 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, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -40463, 10, -4 }, { -4521, 10, -3 }, { -47238, 10, -4 }, { 2306, 10, -3 }, { 60383, 10, -4 }, { -3618, 10, -3 }, { -38283, 10, -4 }, { -23819, 10, -4 }, { 458, 10, -3 }, { -17054, 10, -4 }, { -15656, 10, -4 }, { -342, 10, -3 }, { -2008, 10, -4 }, { 17562, 10, -4 }, { -39576, 10, -4 }, { 25087, 10, -4 }, { 38524, 10, -4 }, { -38307, 10, -4 }, { -40206, 10, -4 }, { 41905, 10, -4 }, { -3764, 10, -3 }, { -38548, 10, -4 }, { -39683, 10, -4 }, { 55511, 10, -4 }, { 49953, 10, -4 }, { 35083, 10, -4 }, { -32156, 10, -4 }, { -40562, 10, -4 }, { 6292, 10, -3 }, { 55936, 10, -4 }, { 42268, 10, -4 }, { 63241, 10, -4 }, { -23044, 10, -4 }, { -15584, 10, -4 }, { -14294, 10, -4 }, { -20608, 10, -4 }, { 1781, 10, -4 }, { -4568, 10, -4 }, { 4031, 10, -4 }, { -3139, 10, -4 }, { 19461, 10, -4 }, { 26152, 10, -4 }, { -37705, 10, -4 }, { -41161, 10, -4 }, { -40268, 10, -4 }, { 52291, 10, -4 }, { 24461, 10, -4 }, { -33503, 10, -4 }, { -2148, 10, -3 }, { -37842, 10, -4 }, { -51269, 10, -4 }, { 73524, 10, -4 }, { 36998, 10, -4 }, { 56878, 10, -4 }, { 72098, 10, -4 }, { 66426, 10, -4 } }, y { { -21493, 10, -4 }, { -23227, 10, -4 }, { -27769, 10, -4 }, { -19581, 10, -4 }, { -11053, 10, -4 }, { 26746, 10, -4 }, { 36433, 10, -4 }, { -2551, 10, -3 }, { -25494, 10, -4 }, { -2265, 10, -3 }, { -20825, 10, -4 }, { -29469, 10, -4 }, { -27638, 10, -4 }, { -20746, 10, -4 }, { -4288, 10, -4 }, { -16841, 10, -4 }, { -11625, 10, -4 }, { 472, 10, -3 }, { 38, 10, -3 }, { 1796, 10, -4 }, { 18412, 10, -4 }, { 23102, 10, -4 }, { 14079, 10, -4 }, { 164, 10, -3 }, { -19035, 10, -4 }, { 14079, 10, -4 }, { 39895, 10, -4 }, { 44684, 10, -4 }, { 1296, 10, -3 }, { 25066, 10, -4 }, { 25642, 10, -4 }, { 37607, 10, -4 }, { -26454, 10, -4 }, { -11871, 10, -4 }, { -9972, 10, -4 }, { -23361, 10, -4 }, { -27096, 10, -4 }, { -40365, 10, -4 }, { -24064, 10, -4 }, { -3848, 10, -3 }, { -9153, 10, -4 }, { -25623, 10, -4 }, { 123, 10, -3 }, { -646, 10, -3 }, { 17635, 10, -4 }, { -29523, 10, -4 }, { 14704, 10, -4 }, { 46506, 10, -4 }, { 39684, 10, -4 }, { 54939, 10, -4 }, { 4449, 10, -3 }, { 12319, 10, -4 }, { 35152, 10, -4 }, { 44339, 10, -4 }, { 35486, 10, -4 }, { 42777, 10, -4 } }, z { { 14, 10, -2 }, { 14958, 10, -4 }, { -9741, 10, -4 }, { -13643, 10, -4 }, { 1369, 10, -4 }, { 1695, 10, -3 }, { -10121, 10, -4 }, { 753, 10, -4 }, { -878, 10, -4 }, { -12259, 10, -4 }, { 12359, 10, -4 }, { -12473, 10, -4 }, { 1206, 10, -3 }, { -2661, 10, -4 }, { -1815, 10, -4 }, { 9808, 10, -4 }, { 6136, 10, -4 }, { 8762, 10, -4 }, { -14949, 10, -4 }, { 3324, 10, -4 }, { 617, 10, -3 }, { -6959, 10, -4 }, { -17539, 10, -4 }, { 434, 10, -4 }, { 4843, 10, -4 }, { 2873, 10, -4 }, { 13015, 10, -4 }, { 1337, 10, -4 }, { -2917, 10, -4 }, { -3305, 10, -4 }, { -464, 10, -4 }, { -6828, 10, -4 }, { -2059, 10, -3 }, { -13486, 10, -4 }, { 11862, 10, -4 }, { 21782, 10, -4 }, { -21807, 10, -4 }, { -12003, 10, -4 }, { 20414, 10, -4 }, { 13271, 10, -4 }, { 15216, 10, -4 }, { 16276, 10, -4 }, { 19036, 10, -4 }, { -23335, 10, -4 }, { -27789, 10, -4 }, { 5964, 10, -4 }, { 5044, 10, -4 }, { 21632, 10, -4 }, { 10494, 10, -4 }, { -1351, 10, -4 }, { 3718, 10, -4 }, { -5072, 10, -4 }, { -798, 10, -4 }, { -12674, 10, -4 }, { -12915, 10, -4 }, { 2278, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0028CEBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679472, 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 { 55989, 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 { "100830 2 18411147917869966212", "10670039 82 18341893047579075888", "10864689 126 17688594857972713468", "10985338 8 18343014533077391282", "11101153 10 18337670944387727199", "11408170 253 17396436365316310068", "11477941 20 17985811843200369687", "12104220 4 17193215365487230945", "12107183 9 18046897196157452882", "13560911 43 18190172580228297673", "13627167 48 18268729332196431292", "14251764 38 18411702058449006066", "14251764 75 18124600786609014377", "14347329 18 18342168943398661258", "14394314 77 18267872864441790713", "14429114 114 18338513161910553184", "14790565 3 18409449202653835598", "14932701 244 18333737940019179595", "14932702 115 18060415781545922136", "15289351 153 18338791326285149912", "15320291 9 18411134736367681344", "15320467 1 18049724311003418152", "15406563 228 18410295775295001816", "15419008 145 18188755229122386712", "15575132 122 18340769346342379295", "16112460 7 18335414643822848924", "16708801 149 18340190896136998824", "16728433 281 18268731510220331620", "16992787 43 18411129239874276301", "17844677 252 18410013243223482182", "18393751 57 18337121116029465443", "19302320 297 17907022776604422929", "19309040 13 17416132676912126857", "22122407 14 18334014986816224570", "22956985 138 16672483884730766795", "23398203 216 18127428760638565001", "2838139 119 18339638936888752318", "3103668 31 15891382470167023662", "4144715 1 18334867099738413754", "4173938 77 16903290595020785345", "4197921 191 18262235637891685620", "437795 83 18266462199471123884", "437795 96 17897438402481095789", "469060 322 16008739242925526039", "4756261 7 18125471707936065025", "484985 159 8430315749624580279", "50677037 204 18263641921796543476", "550186 72 18338517564030517869", "57527585 21 18129645453552401421", "5951187 136 17265255363534504677", "6036956 94 18335425728785930325", "6608658 132 18127686256279754711" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61722, 10, -2 }, { 1614, 10, -2 }, { 588, 10, -2 }, { 139, 10, -2 }, { 1852, 10, -2 }, { 466, 10, -2 }, { -7, 10, -2 }, { 107, 10, -1 }, { -102, 10, -2 }, { -405, 10, -2 }, { 23, 10, -2 }, { -159, 10, -2 }, { -7, 10, -2 }, { -128, 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 { 1339973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3391, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 143, 181, 150, 77, 75, 178, 65, 156, 142, 19, 62, 74, 158, 95, 134, 119, 22, 163, 128, 68, 17, 147, 35, 124, 4, 88, 109, 20, 83, 177, 55, 155, 118, 138, 157, 80, 33, 110, 176, 42, 53, 159, 39, 151, 69, 115, 125, 148, 58, 5, 8, 146, 172, 90, 85, 40, 50, 154, 92, 9, 103, 67, 170, 101, 63, 38, 131, 14, 164, 25, 71, 30, 171, 99, 153, 180, 94, 27, 6, 24, 133, 7, 105, 107, 130, 108, 45, 165, 102, 73, 162, 117, 106, 48, 61, 41, 123, 167, 129, 70, 182, 169, 13, 64, 113, 168, 120, 149, 10, 135, 136, 144, 183, 49, 161, 152, 29, 122, 23, 89, 21, 160, 87, 84, 96, 72, 100, 28, 93, 26, 36, 174, 179, 79, 11, 139, 78, 32, 91, 121, 127, 81, 173, 140, 141, 97, 51, 57, 59, 86, 31, 145, 47, 137, 37, 15, 43, 111, 98, 104, 18, 46, 132, 175, 66, 3, 16, 114, 184, 2, 54, 166, 52, 82, 60, 112, 44, 76, 116, 56, 34, 126, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 0.36", "11 0.36", "12 0.3", "13 0.3", "14 0.57", "15 -0.01", "16 0.24", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.65", "21 0.08", "22 0.08", "23 -0.15", "24 0.14", "25 -0.01", "26 -0.15", "27 0.28", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.14", "31 -0.15", "32 0.14", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.28", "52 0.15", "53 0.15", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.66" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 5 17 20 24 25 rings", "6 15 18 19 21 22 23 rings", "6 20 24 26 29 30 31 rings", "6 6 7 21 22 27 28 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 32, 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 1 } } }