PC-Compounds ::= { { id { id cid 54707811 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 8, 38, 9, 6, 9, 14, 5, 8, 9, 10, 22, 23, 7, 12, 8, 13, 11, 15, 18, 19, 16, 24, 17, 25, 26, 27, 28, 20, 29, 17, 30, 31, 21, 32, 33, 34, 35, 21, 36, 37 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8153, 10, -4 }, { 7154, 10, -4 }, { -14405, 10, -4 }, { 279, 10, -4 }, { 14018, 10, -4 }, { -2493, 10, -3 }, { -22729, 10, -4 }, { -9458, 10, -4 }, { -1976, 10, -4 }, { 24507, 10, -4 }, { 35272, 10, -4 }, { -37537, 10, -4 }, { -33348, 10, -4 }, { -1681, 10, -3 }, { 23378, 10, -4 }, { -47867, 10, -4 }, { -45795, 10, -4 }, { 44909, 10, -4 }, { 36694, 10, -4 }, { 33016, 10, -4 }, { 43781, 10, -4 }, { 16025, 10, -4 }, { 14466, 10, -4 }, { -39689, 10, -4 }, { -32069, 10, -4 }, { -19307, 10, -4 }, { -24933, 10, -4 }, { -7952, 10, -4 }, { 15151, 10, -4 }, { -5753, 10, -3 }, { -53823, 10, -4 }, { 53355, 10, -4 }, { 46375, 10, -4 }, { 29088, 10, -4 }, { 36554, 10, -4 }, { 32153, 10, -4 }, { 51285, 10, -4 }, { 1009, 10, -4 } }, y { { 23335, 10, -4 }, { -21101, 10, -4 }, { -15689, 10, -4 }, { 1052, 10, -4 }, { 3397, 10, -4 }, { -5999, 10, -4 }, { 6923, 10, -4 }, { 10248, 10, -4 }, { -12863, 10, -4 }, { 4564, 10, -4 }, { -4291, 10, -4 }, { -9183, 10, -4 }, { 16166, 10, -4 }, { -29092, 10, -4 }, { 1469, 10, -3 }, { 178, 10, -4 }, { 12831, 10, -4 }, { -3022, 10, -4 }, { -15212, 10, -4 }, { 15962, 10, -4 }, { 7105, 10, -4 }, { -4531, 10, -4 }, { 12485, 10, -4 }, { -19003, 10, -4 }, { 26195, 10, -4 }, { -28403, 10, -4 }, { -33836, 10, -4 }, { -35438, 10, -4 }, { 21778, 10, -4 }, { -2471, 10, -4 }, { 20143, 10, -4 }, { -9841, 10, -4 }, { -20258, 10, -4 }, { -22935, 10, -4 }, { -11221, 10, -4 }, { 23862, 10, -4 }, { 8097, 10, -4 }, { 25057, 10, -4 } }, z { { 12068, 10, -4 }, { 4524, 10, -4 }, { -2093, 10, -4 }, { 8651, 10, -4 }, { 14382, 10, -4 }, { -2671, 10, -4 }, { 244, 10, -3 }, { 7898, 10, -4 }, { 3594, 10, -4 }, { 3719, 10, -4 }, { 3241, 10, -4 }, { -8078, 10, -4 }, { 2345, 10, -4 }, { -7422, 10, -4 }, { -5806, 10, -4 }, { -8266, 10, -4 }, { -2993, 10, -4 }, { -6763, 10, -4 }, { 1333, 10, -3 }, { -15811, 10, -4 }, { -16289, 10, -4 }, { 21659, 10, -4 }, { 20494, 10, -4 }, { -12197, 10, -4 }, { 636, 10, -3 }, { -18056, 10, -4 }, { -1826, 10, -4 }, { -6485, 10, -4 }, { -5574, 10, -4 }, { -12453, 10, -4 }, { -3035, 10, -4 }, { -7292, 10, -4 }, { 12265, 10, -4 }, { 12209, 10, -4 }, { 23525, 10, -4 }, { -23214, 10, -4 }, { -24077, 10, -4 }, { 14715, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342C66300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 652581, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25394, 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 { "10062212 137 18411409592761956283", "10759866 29 18260831505365965218", "11595378 159 9223236247274396526", "11640471 11 18041855007445579444", "11796584 16 14045738214865867149", "12035759 4 18410017602393098424", "12236239 1 18260824887079454842", "12363563 72 16343432764480054856", "12592029 89 18260834739507806059", "12788726 201 18202011988377067056", "13583140 156 17313395529839999979", "14115302 16 18413103965918228464", "14386348 63 16630528440436888596", "14790565 3 18057333786450866249", "15342168 16 16588598611619082934", "15420108 30 16970829187788655336", "15475509 35 12390645633728353485", "16752209 62 18201439146923415746", "16945 1 18131638880322115570", "17349148 13 18202561752632624638", "1813 80 17389922493101876666", "18186145 218 18334007315440027076", "19862831 5 18412830195981172812", "19868273 293 18410859892713837346", "20600515 1 17987496225941419537", "20645476 183 18261113006043901291", "20715895 44 17902499399238528325", "20871999 31 18341618177929724653", "21033648 29 14779263103273968645", "22079108 93 16443354199527135745", "22182313 1 17913202354185594003", "22854114 59 14057000520415324517", "23366157 5 17975415707562853083", "23402539 116 18201995499844298804", "23402655 69 18187370960677355164", "23557571 272 17916296315803386578", "23559900 14 18131632314156143256", "26918003 58 12679460880692352261", "2748010 2 17621297466604586827", "3004659 81 18338233770061370822", "3082319 5 18335707178028759620", "463206 1 17275105015986536790", "474 4 17894349973218126594", "4990 188 17418087715785927981", "6034566 193 16591431039714517756", "633830 44 17022899034348253201", "6442390 28 14346086338447232728", "9709674 26 17844518018967026401" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41545, 10, -2 }, { 933, 10, -2 }, { 23, 10, -1 }, { 134, 10, -2 }, { 31, 10, -2 }, { 86, 10, -2 }, { -7, 10, -2 }, { -162, 10, -2 }, { -343, 10, -2 }, { 67, 10, -2 }, { -12, 10, -2 }, { -108, 10, -2 }, { -23, 10, -2 }, { -159, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 910593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 5, 10, 9, 12, 11, 2, 4, 6, 1, 13, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 -0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.45", "4 -0.12", "5 0.28", "6 0.12", "7 0.03", "8 0.05", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "5", "1 1 donor", "1 2 acceptor", "6 10 11 15 18 20 21 rings", "6 3 4 6 7 8 9 rings", "6 6 7 12 13 16 17 rings" } } }, count { heavy-atom 21, 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 } } }