PC-Compounds ::= { { id { id cid 209045 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 9, 3, 4, 7, 5, 16, 17, 6, 18, 19, 6, 20, 21, 22, 23, 8, 9, 24, 25, 26, 27, 10, 11, 12, 13, 28, 14, 29, 15, 30, 15, 31, 32 }, order { double, 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 } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 24, 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 }, conformers { { x { { -745, 10, -4 }, { 2049, 10, -3 }, { 16845, 10, -4 }, { 31911, 10, -4 }, { 30349, 10, -4 }, { 40243, 10, -4 }, { 9441, 10, -4 }, { 13913, 10, -4 }, { -191, 10, -3 }, { -14898, 10, -4 }, { -18853, 10, -4 }, { -2241, 10, -3 }, { -30991, 10, -4 }, { -34548, 10, -4 }, { -38838, 10, -4 }, { 10693, 10, -4 }, { 1161, 10, -3 }, { 28864, 10, -4 }, { 3774, 10, -3 }, { 33153, 10, -4 }, { 30228, 10, -4 }, { 45346, 10, -4 }, { 47877, 10, -4 }, { 6429, 10, -4 }, { 5287, 10, -4 }, { 20969, 10, -4 }, { 18584, 10, -4 }, { -13259, 10, -4 }, { -19162, 10, -4 }, { -34385, 10, -4 }, { -40655, 10, -4 }, { -48298, 10, -4 } }, y { { 11417, 10, -4 }, { 1653, 10, -4 }, { -12504, 10, -4 }, { 2331, 10, -4 }, { -19468, 10, -4 }, { -9734, 10, -4 }, { 10093, 10, -4 }, { 24651, 10, -4 }, { 8202, 10, -4 }, { 2463, 10, -4 }, { 4698, 10, -4 }, { -4836, 10, -4 }, { -663, 10, -4 }, { -10195, 10, -4 }, { -8109, 10, -4 }, { -15084, 10, -4 }, { -15696, 10, -4 }, { 1335, 10, -4 }, { 11527, 10, -4 }, { -21333, 10, -4 }, { -2909, 10, -3 }, { -14171, 10, -4 }, { -6912, 10, -4 }, { 7235, 10, -4 }, { 31247, 10, -4 }, { 26696, 10, -4 }, { 27639, 10, -4 }, { 10797, 10, -4 }, { -6587, 10, -4 }, { 1045, 10, -4 }, { -16003, 10, -4 }, { -12265, 10, -4 } }, z { { -18634, 10, -4 }, { -1107, 10, -4 }, { -1578, 10, -4 }, { 8005, 10, -4 }, { -2391, 10, -4 }, { 3939, 10, -4 }, { 3194, 10, -4 }, { 3402, 10, -4 }, { -6811, 10, -4 }, { -2207, 10, -4 }, { 10782, 10, -4 }, { -11131, 10, -4 }, { 15084, 10, -4 }, { -6827, 10, -4 }, { 6281, 10, -4 }, { -10256, 10, -4 }, { 7529, 10, -4 }, { 18502, 10, -4 }, { 6882, 10, -4 }, { -12825, 10, -4 }, { 2826, 10, -4 }, { 12548, 10, -4 }, { -3408, 10, -4 }, { 13302, 10, -4 }, { 491, 10, -3 }, { 1152, 10, -3 }, { -6059, 10, -4 }, { 17783, 10, -4 }, { -21341, 10, -4 }, { 25259, 10, -4 }, { -13678, 10, -4 }, { 9624, 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 "0003309500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 354916, 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 { 20297, 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 { "10465860 71 15864073173806714687", "10618630 7 18261395503312304290", "11127187 94 16370446652946637283", "11543360 7 13551482474576212618", "11578080 2 17415523667597782553", "12202030 40 17604444023197827163", "12251169 10 17775568645500573747", "12363563 72 17822291262567771066", "12892183 10 17060335202082650650", "13296908 3 18335416825054045774", "13581323 91 16558751226037652311", "14115302 16 13984925360177622257", "14251717 144 18411414046511160246", "14787075 74 16116533443278405917", "15375462 189 18413671292596506650", "15375462 478 17489587848627707521", "15501101 241 18335700576432170588", "15527383 91 18335709338181304697", "15775835 57 10447926152785957746", "16752209 62 15430301560768445875", "16945 1 18411699932419102052", "1813 80 18339659845105606132", "19862831 5 13767925710754024346", "200 152 18060124458477622255", "20281407 28 18187082823736778734", "20281475 54 18334580135375916078", "20361792 2 17967255295021143119", "20559304 39 17846223301166592576", "20645477 70 18262785384910118839", "20671657 53 16950568757411114646", "20711985 344 17241592932268914781", "20871998 22 18271250404768181926", "20871999 31 15864073165443633175", "21061003 4 18341041939648319192", "21069387 34 18335979887225489991", "22445834 79 18131070450175144435", "2255824 54 18269559519004041012", "22721475 48 18187370908684021266", "230 275 13758088380273189985", "23382010 3 12396598359004294508", "23402539 116 16660641809259060534", "23419403 2 14573138732013967434", "23557571 272 16950553381439063148", "2748010 2 18197201556591427668", "4028521 119 9223234031235217987", "7097593 13 17917437492597800803", "77492 1 17632014259847239229", "81228 2 17532080592828635541", "83771 10 18411982425582558738", "90316 7 17632587028460059305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29784, 10, -2 }, { 695, 10, -2 }, { 18, 10, -1 }, { 127, 10, -2 }, { 11, 10, -2 }, { 45, 10, -2 }, { 16, 10, -2 }, { -344, 10, -2 }, { -185, 10, -2 }, { -141, 10, -2 }, { 1, 10, -1 }, { 83, 10, -2 }, { 18, 10, -2 }, { -16, 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 { 624246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1706, 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, 18, 10, 25, 8, 26, 27, 5, 17, 21, 15, 20, 13, 23, 22, 19, 11, 3, 12, 6, 24, 16, 14, 7, 9, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.81", "28 0.15", "29 0.15", "3 0.27", "30 0.15", "31 0.15", "32 0.15", "4 0.27", "7 0.33", "9 0.42" } }, { 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 { 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 { "4", "1 1 acceptor", "1 2 cation", "5 2 3 4 5 6 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 2 } } }