PC-Compounds ::= { { id { id cid 194453 }, 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 }, element { cl, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 13, 16, 7, 10, 14, 21, 22, 31, 22, 9, 9, 10, 12, 11, 13, 16, 17, 15, 23, 14, 15, 24, 18, 19, 25, 20, 26, 20, 27, 28, 22, 29, 30 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2672, 10, -3 }, { -29515, 10, -4 }, { -4301, 10, -4 }, { 35233, 10, -4 }, { 62049, 10, -4 }, { 61344, 10, -4 }, { -17816, 10, -4 }, { -5786, 10, -4 }, { -18475, 10, -4 }, { 2854, 10, -4 }, { -31199, 10, -4 }, { -522, 10, -4 }, { 16675, 10, -4 }, { 21787, 10, -4 }, { 13368, 10, -4 }, { -36311, 10, -4 }, { -3836, 10, -3 }, { -4864, 10, -3 }, { -50689, 10, -4 }, { -55829, 10, -4 }, { 41546, 10, -4 }, { 55868, 10, -4 }, { -6932, 10, -4 }, { 17483, 10, -4 }, { -34492, 10, -4 }, { -52638, 10, -4 }, { -56287, 10, -4 }, { -65428, 10, -4 }, { 41362, 10, -4 }, { 3654, 10, -3 }, { 7143, 10, -3 } }, y { { -25242, 10, -4 }, { 7416, 10, -4 }, { -23173, 10, -4 }, { 1872, 10, -4 }, { 18466, 10, -4 }, { -1851, 10, -4 }, { -19952, 10, -4 }, { -206, 10, -3 }, { -7349, 10, -4 }, { -12482, 10, -4 }, { -717, 10, -4 }, { 10037, 10, -4 }, { -11858, 10, -4 }, { 263, 10, -4 }, { 11022, 10, -4 }, { 6513, 10, -4 }, { -1555, 10, -4 }, { 12932, 10, -4 }, { 4865, 10, -4 }, { 12108, 10, -4 }, { 12217, 10, -4 }, { 8527, 10, -4 }, { 18463, 10, -4 }, { 20354, 10, -4 }, { -7157, 10, -4 }, { 18575, 10, -4 }, { 4225, 10, -4 }, { 17108, 10, -4 }, { 21451, 10, -4 }, { 13674, 10, -4 }, { 16316, 10, -4 } }, z { { 2557, 10, -4 }, { 21604, 10, -4 }, { 4742, 10, -4 }, { -7777, 10, -4 }, { 9281, 10, -4 }, { -99, 10, -3 }, { 4871, 10, -4 }, { -258, 10, -3 }, { 474, 10, -4 }, { 295, 10, -4 }, { -68, 10, -3 }, { -7342, 10, -4 }, { -1219, 10, -4 }, { -5971, 10, -4 }, { -8981, 10, -4 }, { 10077, 10, -4 }, { -12604, 10, -4 }, { 8908, 10, -4 }, { -13772, 10, -4 }, { -3018, 10, -4 }, { -291, 10, -4 }, { 2416, 10, -4 }, { -974, 10, -3 }, { -1276, 10, -3 }, { -21084, 10, -4 }, { 17281, 10, -4 }, { -23058, 10, -4 }, { -3929, 10, -4 }, { -617, 10, -3 }, { 9358, 10, -4 }, { 11182, 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 "0002F79500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540145, 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 { 40758, 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 17676776456108561568", "10906281 52 18335154106584846900", "11089746 13 18059853969948315080", "11543360 7 16487257672811483605", "12236239 1 18130787816158423421", "12403259 118 17458352961371963901", "12507557 5 18261116296431838277", "13140716 1 18044103564432699660", "13533116 47 18342174411403906766", "13583140 156 15647323169763560663", "13631057 29 18198052776503395511", "13675066 3 17385447617550622870", "14251758 9 17821446863713411012", "14350574 20 11383829376733665365", "14739800 52 17774989177535501642", "15081414 286 18261962855549344716", "15209294 21 18341618126696098152", "15238133 3 15213300772983661279", "17980427 23 17775013413641170529", "19489759 90 17489871544091993008", "19784866 170 18040716965719087574", "20511986 3 18271791407074658845", "20871999 31 15051738577442990563", "21033648 29 17241046492702204575", "21452121 103 18261389997269686906", "22182313 1 17677322793460642750", "22950370 63 11169908386075721292", "23402539 116 18272086114782526013", "23536379 177 16988847155199500252", "23559900 14 18267606714029231582", "23569917 315 18408045129904833586", "2767999 5 18411979174166111412", "2838139 119 17918274255427985968", "335352 9 18334013900331611654", "34797466 226 15984827085772684316", "34934 24 18408036321205562046", "3545911 37 18408044017886962287", "4072396 5 18187354425137479406", "441001 317 17918277562499646937", "474 4 18411703205358410781", "5104073 3 18260274006100459771", "5385378 56 18188492363262951875", "59755656 215 18334577889841412606", "7226269 152 18408886247973196604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41889, 10, -2 }, { 133, 10, -1 }, { 199, 10, -2 }, { 116, 10, -2 }, { 794, 10, -2 }, { 11, 10, -1 }, { -22, 10, -2 }, { -766, 10, -2 }, { -99, 10, -2 }, { 143, 10, -2 }, { -36, 10, -2 }, { -122, 10, -2 }, { -31, 10, -2 }, { 5, 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 { 916854, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2284, 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, 63, 41, 61, 62, 38, 60, 12, 67, 39, 59, 54, 66, 36, 48, 44, 51, 29, 55, 7, 20, 57, 28, 58, 30, 42, 11, 47, 52, 25, 31, 46, 3, 64, 33, 43, 17, 40, 24, 45, 49, 50, 53, 4, 65, 27, 10, 37, 8, 18, 56, 21, 13, 2, 32, 35, 16, 22, 26, 5, 9, 6, 34, 23, 19, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.14", "11 0.05", "12 -0.15", "13 0.18", "14 0.08", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.34", "22 0.66", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.02", "31 0.5", "4 -0.36", "5 -0.65", "6 -0.57", "7 -0.41", "9 0.23" } }, { 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 22 anion", "5 3 7 8 9 10 rings", "6 11 16 17 18 19 20 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 } } }