PC-Compounds ::= { { id { id cid 62541766 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 11, 13, 17, 20, 19, 21, 6, 10, 31, 11, 12, 7, 11, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 29, 30, 13, 14, 32, 15, 16, 17, 33, 18, 34, 19, 19, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 19348, 10, -4 }, { -46551, 10, -4 }, { -49938, 10, -4 }, { 39622, 10, -4 }, { 12198, 10, -4 }, { 37056, 10, -4 }, { 40669, 10, -4 }, { 55078, 10, -4 }, { 57606, 10, -4 }, { 53569, 10, -4 }, { 22622, 10, -4 }, { 713, 10, -4 }, { 2577, 10, -4 }, { -12306, 10, -4 }, { -23264, 10, -4 }, { -14008, 10, -4 }, { -35924, 10, -4 }, { -26667, 10, -4 }, { -37625, 10, -4 }, { -43962, 10, -4 }, { -50815, 10, -4 }, { 43585, 10, -4 }, { 39309, 10, -4 }, { 33911, 10, -4 }, { 61947, 10, -4 }, { 57124, 10, -4 }, { 51933, 10, -4 }, { 68208, 10, -4 }, { 60133, 10, -4 }, { 54888, 10, -4 }, { 33625, 10, -4 }, { -4642, 10, -4 }, { -21554, 10, -4 }, { -5621, 10, -4 }, { -2724, 10, -3 }, { -53529, 10, -4 }, { -40332, 10, -4 }, { -37319, 10, -4 }, { -61303, 10, -4 }, { -45008, 10, -4 }, { -48141, 10, -4 } }, y { { 24451, 10, -4 }, { 12095, 10, -4 }, { -15182, 10, -4 }, { 436, 10, -4 }, { 695, 10, -4 }, { 4135, 10, -4 }, { -7412, 10, -4 }, { -11999, 10, -4 }, { -15156, 10, -4 }, { -3454, 10, -4 }, { 8444, 10, -4 }, { 7848, 10, -4 }, { 20891, 10, -4 }, { 1965, 10, -4 }, { 9933, 10, -4 }, { -11727, 10, -4 }, { 4213, 10, -4 }, { -17448, 10, -4 }, { -9478, 10, -4 }, { 25988, 10, -4 }, { -29238, 10, -4 }, { 12645, 10, -4 }, { -4276, 10, -4 }, { -15922, 10, -4 }, { -4109, 10, -4 }, { -20832, 10, -4 }, { -24107, 10, -4 }, { -17478, 10, -4 }, { 5147, 10, -4 }, { -6256, 10, -4 }, { -7443, 10, -4 }, { 28411, 10, -4 }, { 20488, 10, -4 }, { -18127, 10, -4 }, { -28136, 10, -4 }, { 30726, 10, -4 }, { 30747, 10, -4 }, { 27714, 10, -4 }, { -32073, 10, -4 }, { -34884, 10, -4 }, { -31842, 10, -4 } }, z { { -8062, 10, -4 }, { 5525, 10, -4 }, { 1425, 10, -4 }, { 13206, 10, -4 }, { -798, 10, -4 }, { -816, 10, -4 }, { -10346, 10, -4 }, { -8277, 10, -4 }, { 6419, 10, -4 }, { 15346, 10, -4 }, { -2815, 10, -4 }, { -358, 10, -3 }, { -7657, 10, -4 }, { -2292, 10, -4 }, { 1024, 10, -4 }, { -4347, 10, -4 }, { 2283, 10, -4 }, { -3085, 10, -4 }, { 228, 10, -4 }, { 7456, 10, -4 }, { -838, 10, -4 }, { -3213, 10, -4 }, { -20771, 10, -4 }, { -8744, 10, -4 }, { -11576, 10, -4 }, { -14425, 10, -4 }, { 927, 10, -3 }, { 7927, 10, -4 }, { 13555, 10, -4 }, { 25855, 10, -4 }, { 15688, 10, -4 }, { -10528, 10, -4 }, { 2803, 10, -4 }, { -6986, 10, -4 }, { -4834, 10, -4 }, { 9895, 10, -4 }, { -1719, 10, -4 }, { 15993, 10, -4 }, { 533, 10, -4 }, { 6536, 10, -4 }, { -11136, 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 "03BA4FC600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529645, 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 { 40601, 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 { "10378564 45 11242235335220041690", "11405975 8 18411984667197187592", "11545043 162 18131067134286273675", "12107183 9 18337395915930366961", "12236239 1 18259987084535433284", "12403260 363 18340206401248089957", "12507560 40 17989203772031400112", "12553582 1 18041272193405615752", "12596602 18 18272929432170031418", "12892183 10 17489591138852126992", "12916754 54 18261955258142471037", "13009979 54 18338528507554570561", "13073987 5 18338519741309716712", "13167823 11 18409450327228112567", "13533116 47 18192993940181992427", "13540713 5 18264224654527319525", "13583140 156 16845281752654143433", "13675066 3 17918275354765130980", "13760787 5 17095246916862584492", "13862211 1 18333446560347061594", "14178342 30 18342745074253097213", "1420 369 18408320003974732778", "14211702 104 18117842324766768267", "14251758 9 18341051817682865756", "14347332 77 18338516451966070559", "14420673 8 18268154158476129830", "14528608 73 9439401324480504474", "15042514 8 18411985758751753341", "15188451 53 18271515485707283903", "15196674 1 18410859884029074308", "15348495 7 18059852874430838464", "15537594 2 17895475817633279626", "15885798 251 18334857199822322404", "17492 89 18266182918758159279", "17804303 29 18413110567088075924", "17818456 19 18340778047878029768", "17844677 252 18341900713895466656", "17857418 61 18260261975316885627", "1813 80 17821730529218427604", "18222031 100 18333730238921063324", "19141452 34 18342174440819474302", "193927 3 18334864964574586866", "19489759 90 17846213324400675585", "20028762 73 18270398420274661982", "20281475 54 18333450962814926428", "20645477 70 18188207740275341982", "21033648 29 17346021308232412306", "21065198 48 18337112370668493637", "21267235 1 18337118946590354511", "21315763 178 17822005372786589082", "21792934 111 18272088349368007659", "22950370 63 18260551104521072444", "23366157 5 17970915685400692940", "23402539 116 18411978035746323725", "23522609 53 17970939724643865732", "23559900 14 17988374684777759196", "25147074 1 18261404385268184868", "3004659 81 18186807976564525774", "312423 11 18188502396607222645", "312425 54 18270675377445885138", "335352 9 18409451354353453557", "351380 3 17894630323382819826", "4214541 1 18412267229174942981", "4409770 3 17825656768977204477", "465052 167 18336270136551536470", "5104073 3 18341057414378733009", "5385378 56 17982462499249484185", "559249 180 18408602535439486751", "573450 72 18410011048367963313", "5924683 9 17345741014530353439", "59682541 52 13768465579838462834", "7970288 3 18260259733972263642", "8863177 126 17460611443938952155", "960060 61 16950282931827874302", "9709674 26 18191030212235696203", "9981440 41 17110160967181006008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1384, 10, -2 }, { 268, 10, -2 }, { 103, 10, -2 }, { 561, 10, -2 }, { 22, 10, -2 }, { 18, 10, -2 }, { -723, 10, -2 }, { 312, 10, -2 }, { -317, 10, -2 }, { -24, 10, -2 }, { 126, 10, -2 }, { 6, 10, -2 }, { -103, 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 { 868885, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2374, 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 { 4, 54, 27, 41, 51, 45, 17, 26, 37, 58, 28, 12, 35, 34, 48, 50, 25, 2, 31, 52, 57, 43, 16, 23, 59, 20, 61, 14, 24, 55, 1, 47, 22, 49, 10, 38, 18, 53, 33, 32, 29, 11, 42, 56, 36, 40, 30, 19, 9, 60, 44, 39, 6, 8, 3, 46, 15, 13, 21, 5, 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 { "23", "1 -0.08", "10 0.27", "11 0.2", "12 0.17", "13 -0.11", "14 0.05", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 0.28", "21 0.28", "3 -0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.9", "5 -0.57", "6 0.45" } }, { 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 { 52, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 11 12 13 rings", "6 14 15 16 17 18 19 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }