PC-Compounds ::= { { id { id cid 68085564 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 21, 19, 23, 4, 6, 10, 7, 8, 13, 11, 12, 24, 8, 15, 16, 13, 14, 17, 15, 25, 26, 27, 28, 29, 30, 31, 18, 16, 32, 33, 20, 34, 19, 35, 20, 36, 22, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 10769, 10, -4 }, { 49882, 10, -4 }, { -40971, 10, -4 }, { -3055, 10, -3 }, { 328, 10, -3 }, { -54439, 10, -4 }, { -19986, 10, -4 }, { -6653, 10, -4 }, { 19138, 10, -4 }, { -37365, 10, -4 }, { -57418, 10, -4 }, { -57215, 10, -4 }, { 16007, 10, -4 }, { 8548, 10, -4 }, { -2363, 10, -3 }, { -4579, 10, -4 }, { 32539, 10, -4 }, { 26533, 10, -4 }, { 39856, 10, -4 }, { 42867, 10, -4 }, { 5656, 10, -4 }, { 14472, 10, -4 }, { 63255, 10, -4 }, { -61181, 10, -4 }, { -44645, 10, -4 }, { -67913, 10, -4 }, { -55496, 10, -4 }, { -51214, 10, -4 }, { -55149, 10, -4 }, { -67704, 10, -4 }, { -50999, 10, -4 }, { -17321, 10, -4 }, { -12748, 10, -4 }, { 35101, 10, -4 }, { 24371, 10, -4 }, { 52952, 10, -4 }, { 5458, 10, -4 }, { -4548, 10, -4 }, { 1486, 10, -3 }, { 24752, 10, -4 }, { 1076, 10, -3 }, { 6993, 10, -3 }, { 65337, 10, -4 }, { 65521, 10, -4 } }, y { { 27727, 10, -4 }, { -22311, 10, -4 }, { -9028, 10, -4 }, { -645, 10, -4 }, { -12618, 10, -4 }, { -3879, 10, -4 }, { -8744, 10, -4 }, { -3516, 10, -4 }, { 5312, 10, -4 }, { -22049, 10, -4 }, { 2413, 10, -4 }, { 6055, 10, -4 }, { -8292, 10, -4 }, { 14408, 10, -4 }, { -22193, 10, -4 }, { 9981, 10, -4 }, { 9475, 10, -4 }, { -17324, 10, -4 }, { -13187, 10, -4 }, { 228, 10, -4 }, { 36653, 10, -4 }, { 48946, 10, -4 }, { -17412, 10, -4 }, { -12439, 10, -4 }, { -29949, 10, -4 }, { 5479, 10, -4 }, { -472, 10, -3 }, { 11258, 10, -4 }, { 1527, 10, -4 }, { 9201, 10, -4 }, { 15036, 10, -4 }, { -30884, 10, -4 }, { 17044, 10, -4 }, { 19931, 10, -4 }, { -27882, 10, -4 }, { 4154, 10, -4 }, { 31906, 10, -4 }, { 39542, 10, -4 }, { 53873, 10, -4 }, { 46195, 10, -4 }, { 56084, 10, -4 }, { -2601, 10, -3 }, { -13092, 10, -4 }, { -10452, 10, -4 } }, z { { 5232, 10, -4 }, { -1709, 10, -4 }, { -646, 10, -4 }, { 683, 10, -4 }, { -748, 10, -4 }, { -4, 10, -4 }, { -402, 10, -4 }, { 49, 10, -3 }, { 2033, 10, -4 }, { -2518, 10, -4 }, { 13628, 10, -4 }, { -11314, 10, -4 }, { 9, 10, -4 }, { 326, 10, -3 }, { -2411, 10, -4 }, { 2485, 10, -4 }, { 2778, 10, -4 }, { -1212, 10, -4 }, { -472, 10, -4 }, { 1527, 10, -4 }, { -4633, 10, -4 }, { -5203, 10, -4 }, { -854, 10, -4 }, { -1309, 10, -4 }, { -3744, 10, -4 }, { 14257, 10, -4 }, { 2172, 10, -3 }, { 15452, 10, -4 }, { -21075, 10, -4 }, { -11205, 10, -4 }, { -10434, 10, -4 }, { -3625, 10, -4 }, { 355, 10, -3 }, { 4334, 10, -4 }, { -2781, 10, -4 }, { 2204, 10, -4 }, { -14523, 10, -4 }, { -1891, 10, -4 }, { 4569, 10, -4 }, { -7787, 10, -4 }, { -1261, 10, -3 }, { -2047, 10, -4 }, { 8994, 10, -4 }, { -9002, 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 "040EE73C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 668547, 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 { 40629, 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 { "10411042 1 18410575051020940682", "10688039 33 18260549974533626388", "10906281 52 18269857387760183230", "11045515 52 18260267426099973932", "11089746 13 16988837276648417707", "11265709 11 18410577249722306552", "11405975 8 18341054141940590243", "11421498 54 13551460428725386637", "12107183 9 18342466902755110067", "12166972 35 18201718488003032953", "12173636 292 16897642991887884365", "12236239 1 17560799935404017515", "12516196 113 18410854356685966386", "12553582 1 18336814317112830298", "12788726 201 18043808693574150202", "13004483 165 18338506435849180418", "13540713 5 18057609974459569319", "13583140 156 18113337523159984539", "13590594 115 18337116683127200865", "138480 1 14735635152041405796", "14508225 48 18410852123487693052", "15003188 100 18263906853186237493", "15042514 8 18195528086945876904", "15081414 286 18410294743753504376", "15196674 1 18341048613706075019", "15475509 8 17914082865357243237", "15664445 248 18198363882348361044", "15885798 251 18410854339574344298", "1601671 61 18411418448831500724", "16087824 20 18194120708105765429", "167882 2 18120095241371988516", "17349148 13 17704358779692191811", "17492 89 18123187068095876167", "17818456 19 17917721209974844673", "17980427 23 17489595545504715697", "1813 80 18271259248026573966", "18335252 114 18337941308990873213", "18785283 64 18044939223065769357", "19141452 34 18202561791414476623", "20238998 120 18413385419848267160", "20286276 3 18120940761466026955", "20642791 178 17831296469512211184", "20739085 24 18341902900191848424", "20832881 197 18260545597835221531", "21033648 29 18041544907044980565", "21065198 57 18266458887787347467", "21267235 1 18340495486617127330", "21285901 2 17987246538545044222", "21304253 13 18342740689060385296", "21478907 32 18193837046646984778", "21641784 216 18042707026173732220", "21709351 56 18340479067247130183", "21792961 116 18041837286300246302", "221490 88 18192435400875602403", "22182313 1 18265870554429728084", "22849341 161 18338253603809010953", "23366157 5 18044369667599956600", "23402539 116 18201714033610646607", "23559900 14 18342169028954933635", "283562 15 18191871124425860418", "3004659 81 18187645787187369446", "3103668 31 18046344137360772445", "314173 41 18409450297369394634", "335352 9 18412544297636560023", "4214541 1 18341048605859815499", "4409770 3 17973999553180526172", "5104073 3 18342175621973008731", "53777708 50 18125723641552556559", "543358 83 18339929328011659161", "59755656 215 18337954468090699158", "6442390 28 9583514334934322096", "6443956 14 18409166640654734284", "7164475 11 18264776459314199742", "8863177 126 17969518176252178355", "9709674 26 18192711374305376299", "9841814 1 18041826411479879176", "9971528 1 18341324578286880088", "9981440 41 17401763519777654585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 1255, 10, -2 }, { 392, 10, -2 }, { 8, 10, -1 }, { 615, 10, -2 }, { 629, 10, -2 }, { -5, 10, -2 }, { -747, 10, -2 }, { -1, 10, -2 }, { -336, 10, -2 }, { 81, 10, -2 }, { 78, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 964559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2475, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 3, 13, 5, 11, 6, 12, 8, 7, 4, 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 { "25", "1 -0.36", "10 -0.3", "13 0.31", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.28", "23 0.28", "25 0.15", "3 0.31", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.71", "5 -0.62", "6 0.26", "7 0.23", "8 0.36" } }, { 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 { 5, 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 4 acceptor", "1 5 acceptor", "3 6 11 12 hydrophobe", "5 3 4 7 10 15 rings", "6 5 8 9 13 14 16 rings", "6 9 13 17 18 19 20 rings" } } }, count { heavy-atom 23, 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 } } }