PC-Compounds ::= { { id { id cid 4021378 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 19, 20, 14, 33, 14, 6, 8, 11, 7, 8, 9, 7, 10, 14, 22, 12, 13, 15, 23, 16, 24, 17, 25, 18, 26, 16, 27, 28, 19, 29, 19, 30, 21, 31, 32, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 494, 10, -2 }, { -879, 10, -4 }, { -22998, 10, -4 }, { -26357, 10, -4 }, { -6281, 10, -4 }, { -28422, 10, -4 }, { -16115, 10, -4 }, { -12812, 10, -4 }, { 8019, 10, -4 }, { -4189, 10, -3 }, { -36778, 10, -4 }, { 15505, 10, -4 }, { 14458, 10, -4 }, { -14081, 10, -4 }, { -51969, 10, -4 }, { -49451, 10, -4 }, { 29408, 10, -4 }, { 28359, 10, -4 }, { 35834, 10, -4 }, { 56789, 10, -4 }, { 70261, 10, -4 }, { -9014, 10, -4 }, { -44091, 10, -4 }, { -34226, 10, -4 }, { 10646, 10, -4 }, { 8781, 10, -4 }, { -6229, 10, -3 }, { -57863, 10, -4 }, { 3483, 10, -3 }, { 33309, 10, -4 }, { 51718, 10, -4 }, { 58188, 10, -4 }, { 267, 10, -4 }, { 76251, 10, -4 }, { 75785, 10, -4 }, { 69023, 10, -4 } }, y { { 1169, 10, -4 }, { 25126, 10, -4 }, { 30225, 10, -4 }, { -12602, 10, -4 }, { -2809, 10, -4 }, { 1143, 10, -4 }, { 7346, 10, -4 }, { -14945, 10, -4 }, { -1789, 10, -4 }, { 5738, 10, -4 }, { -21878, 10, -4 }, { -1802, 10, -4 }, { -769, 10, -4 }, { 21562, 10, -4 }, { -3198, 10, -4 }, { -17498, 10, -4 }, { -808, 10, -4 }, { 238, 10, -4 }, { 213, 10, -4 }, { -519, 10, -3 }, { -9472, 10, -4 }, { -2507, 10, -3 }, { 16336, 10, -4 }, { -32392, 10, -4 }, { -2517, 10, -4 }, { -731, 10, -4 }, { 81, 10, -4 }, { -24321, 10, -4 }, { -583, 10, -4 }, { 1031, 10, -4 }, { -14194, 10, -4 }, { 188, 10, -3 }, { 34862, 10, -4 }, { -14303, 10, -4 }, { -84, 10, -3 }, { -16443, 10, -4 } }, z { { 2942, 10, -4 }, { -252, 10, -4 }, { -1452, 10, -4 }, { 2, 10, -2 }, { 673, 10, -4 }, { -467, 10, -4 }, { -187, 10, -4 }, { 897, 10, -4 }, { 1262, 10, -4 }, { -1253, 10, -4 }, { 128, 10, -4 }, { -10514, 10, -4 }, { 13599, 10, -4 }, { -696, 10, -4 }, { -1325, 10, -4 }, { -616, 10, -4 }, { -995, 10, -3 }, { 14163, 10, -4 }, { 2387, 10, -4 }, { -7477, 10, -4 }, { -2062, 10, -4 }, { 1491, 10, -4 }, { -1794, 10, -4 }, { 682, 10, -4 }, { -20217, 10, -4 }, { 22875, 10, -4 }, { -1918, 10, -4 }, { -702, 10, -4 }, { -19357, 10, -4 }, { 23803, 10, -4 }, { -11169, 10, -4 }, { -15728, 10, -4 }, { -606, 10, -4 }, { -9833, 10, -4 }, { 1795, 10, -4 }, { 6292, 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 "003D5C8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58315, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40754, 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 { "10 15 18059562625912101850", "10411042 1 18266179625167180567", "10595046 47 18334017186239983982", "11315181 36 18343025505747979346", "11524674 6 16558750122147214478", "12011746 2 18341886381932361245", "12107183 9 17541089871432525658", "12166972 35 17676210199446944052", "12236239 1 17676205762645252902", "12403259 415 17774994679441536592", "12553582 1 18335969969950902683", "12741549 16 17203887452873599824", "12788726 201 18261106336133524273", "12954195 1 18269840830697920680", "13140716 1 18338238297162428121", "13288520 33 18410857672200077007", "13533116 47 17822000979030082730", "13782708 43 17775284958890474014", "14347332 77 18261385582333736370", "14386348 63 17989490727127911190", "15196674 1 18338234976467224029", "16945 1 18410007715974391001", "17844677 252 18412832382863402976", "18222031 100 18269542996459876231", "18681886 176 18188207706216348706", "18927931 339 18411986857804497567", "19141452 34 17775285019146662023", "200 152 17095520699394495449", "20028762 73 17984141728579242799", "21033648 29 17346021308184991472", "21267235 1 18335988657538158835", "2297311 6 18411705387048641014", "23035841 295 18335139790984088850", "23366157 5 17681549565514173877", "23402539 116 18410290319746876534", "23557571 272 18272655606324631652", "23559900 14 18412821382934900856", "266924 1 17822848676440113002", "26918003 58 16558754541568275715", "3004659 81 18040712601636598126", "335352 9 18409727370879956789", "34797466 226 18059868290018289364", "474 4 17024037149680526556", "59755656 215 18410012104978008262", "68521 5 18408319982452449549", "7495541 125 17989205980055897664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40958, 10, -2 }, { 1266, 10, -2 }, { 207, 10, -2 }, { 94, 10, -2 }, { 1407, 10, -2 }, { 127, 10, -2 }, { 15, 10, -2 }, { -557, 10, -2 }, { -146, 10, -2 }, { -272, 10, -2 }, { -1, 10, -1 }, { 83, 10, -2 }, { -3, 10, -2 }, { 27, 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 { 902281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 5, 4, 7, 14, 11, 8, 9, 6, 3, 16, 12, 13, 2, 10 } } } } }, 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 -0.36", "10 -0.11", "11 -0.18", "12 -0.15", "13 -0.15", "14 0.81", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.65", "20 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "33 0.5", "4 0.33", "5 -0.05", "6 -0.2", "7 -0.09", "8 -0.3", "9 0.05" } }, { 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 { 4, 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 3 acceptor", "1 4 cation", "3 2 3 14 anion", "5 4 5 6 7 8 rings", "6 4 6 10 11 15 16 rings", "6 9 12 13 17 18 19 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 1 } } }