PC-Compounds ::= { { id { id cid 638024 }, 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 }, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21 }, aid2 { 10, 13, 21, 15, 21, 8, 9, 10, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 28, 29, 30, 31, 11, 12, 32, 17, 33, 15, 16, 16, 18, 19, 20, 34, 18, 35, 37, 20, 36, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 10, lbottom 32, right 12, rtop 33, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 12, lbottom 35, right 18, rtop 37, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -35473, 10, -4 }, { 50081, 10, -4 }, { 65677, 10, -4 }, { -45328, 10, -4 }, { -66537, 10, -4 }, { -66591, 10, -4 }, { -52256, 10, -4 }, { -5891, 10, -3 }, { -44629, 10, -4 }, { -34533, 10, -4 }, { -2098, 10, -3 }, { -10872, 10, -4 }, { 44269, 10, -4 }, { 27074, 10, -4 }, { 53176, 10, -4 }, { 31039, 10, -4 }, { 2759, 10, -4 }, { 13047, 10, -4 }, { 35999, 10, -4 }, { 49344, 10, -4 }, { 63643, 10, -4 }, { -7229, 10, -3 }, { -71449, 10, -4 }, { -61987, 10, -4 }, { -76905, 10, -4 }, { -52398, 10, -4 }, { -47004, 10, -4 }, { -58694, 10, -4 }, { -63942, 10, -4 }, { -49031, 10, -4 }, { -34372, 10, -4 }, { -19371, 10, -4 }, { -12523, 10, -4 }, { 24467, 10, -4 }, { 4173, 10, -4 }, { 32755, 10, -4 }, { 11218, 10, -4 }, { 56392, 10, -4 }, { 66248, 10, -4 }, { 70326, 10, -4 } }, y { { 19894, 10, -4 }, { -17499, 10, -4 }, { -5197, 10, -4 }, { -685, 10, -4 }, { -13815, 10, -4 }, { 1264, 10, -4 }, { -19195, 10, -4 }, { 4831, 10, -4 }, { -15203, 10, -4 }, { 7817, 10, -4 }, { 1963, 10, -4 }, { 9709, 10, -4 }, { -6855, 10, -4 }, { 8136, 10, -4 }, { 169, 10, -4 }, { -3094, 10, -4 }, { 487, 10, -3 }, { 12568, 10, -4 }, { 15369, 10, -4 }, { 11344, 10, -4 }, { -16391, 10, -4 }, { -18799, 10, -4 }, { -16114, 10, -4 }, { 6286, 10, -4 }, { 4882, 10, -4 }, { -30108, 10, -4 }, { -15243, 10, -4 }, { 15708, 10, -4 }, { 675, 10, -4 }, { -20046, 10, -4 }, { -18779, 10, -4 }, { -8221, 10, -4 }, { 19985, 10, -4 }, { -8829, 10, -4 }, { -5543, 10, -4 }, { 24141, 10, -4 }, { 22891, 10, -4 }, { 1685, 10, -3 }, { -25607, 10, -4 }, { -15302, 10, -4 } }, z { { 9175, 10, -4 }, { 972, 10, -3 }, { -3926, 10, -4 }, { 4623, 10, -4 }, { -10188, 10, -4 }, { -7829, 10, -4 }, { -10286, 10, -4 }, { 4853, 10, -4 }, { 2345, 10, -4 }, { 6913, 10, -4 }, { 6671, 10, -4 }, { 2794, 10, -4 }, { 3544, 10, -4 }, { -2492, 10, -4 }, { -4248, 10, -4 }, { 4636, 10, -4 }, { 2231, 10, -4 }, { -1658, 10, -4 }, { -10441, 10, -4 }, { -11375, 10, -4 }, { 4937, 10, -4 }, { -2293, 10, -4 }, { -19708, 10, -4 }, { -16428, 10, -4 }, { -7086, 10, -4 }, { -11244, 10, -4 }, { -19073, 10, -4 }, { 6068, 10, -4 }, { 13667, 10, -4 }, { 11142, 10, -4 }, { 1439, 10, -4 }, { 9958, 10, -4 }, { -346, 10, -4 }, { 11061, 10, -4 }, { 4968, 10, -4 }, { -15984, 10, -4 }, { -4583, 10, -4 }, { -17501, 10, -4 }, { -393, 10, -4 }, { 13556, 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 "0009BC4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 460376, 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 { 30603, 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 15985096427614015730", "10299344 5 18410578378913563959", "10595046 47 18409735088013605836", "106641 1 17560794451627066488", "10670039 82 14418404452031448134", "10912923 1 18341906189868252720", "11315181 36 17846501452687766961", "11524674 6 16271926030600427775", "11646440 116 14764627512739544738", "11719270 70 18060138721500159887", "12107183 9 17687467862485259088", "12166972 35 18410013251407293353", "12236239 1 18411702092676992557", "12555020 224 18040435507933010443", "12596602 18 17775284958958597738", "13288520 33 18202565099351105953", "13533116 47 18407760339829470696", "13668630 136 18411702084129386222", "13862211 1 18343302569592810185", "1420 363 16056885740719957093", "14251752 14 18333725798099102109", "14251764 18 18411702097731355316", "15183329 4 17895187805689963771", "15188451 53 17989201547095695155", "15250474 111 18411698794300793595", "15348495 7 15051724339500011599", "15716309 27 16558749027156860661", "17834072 33 18408608071325322704", "17844677 252 17489873747410515417", "17857418 61 18411982463984121819", "18222031 100 18334008410730806984", "19489759 90 17775007873660126169", "20028762 73 18411698747652525082", "21623969 137 14908185252324539292", "220451 1 18411147943359487153", "22061861 79 17385722499768397399", "221357 26 17530682096053686268", "2215653 11 17385726889493876000", "22956985 138 17628371372173131214", "2303208 19 15482404087497492076", "23035841 295 18273217508790959155", "23081809 10 18411145739925486113", "23198884 109 17385719210825476311", "23402539 116 18413671323020077677", "23522609 53 18124909882246592729", "23559900 14 18268986660904050681", "249999 5 17415547972643761192", "29717793 49 18333734615408393932", "3004659 81 18259982682541893824", "3014965 18 17603580799085181042", "397830 11 16271346625804615474", "4015057 19 17895767303878622441", "4073 2 17458918148728968672", "4340502 62 14549018771659105060", "439807 62 18337112393024538531", "465052 167 18341619213607647846", "504579 68 18188221965412885124", "5104073 3 17632020870387289265", "5283156 175 18412263939577880971", "531348 171 18188203209586101957", "542803 24 8574712386163511960", "559249 180 18343581842206145135", "59682541 52 17313099731395445818", "59755656 215 16660359260013005371", "59755656 520 17022911142689411841", "7495541 125 17703508878104134712" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 2099, 10, -2 }, { 182, 10, -2 }, { 104, 10, -2 }, { 552, 10, -2 }, { 36, 10, -2 }, { -14, 10, -2 }, { 839, 10, -2 }, { -349, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { -247, 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 { 872131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2265, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 13, 10, 9, 16, 3, 17, 11, 2, 15, 4, 12, 5, 14, 8, 6, 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 { "25", "1 -0.57", "10 0.62", "11 -0.14", "12 -0.15", "13 0.08", "14 0.03", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.56", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.66", "8 0.3", "9 0.3" } }, { 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 { 58, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 2 3 13 15 21 rings", "6 13 14 15 16 19 20 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }