PC-Compounds ::= { { id { id cid 20627475 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 10, 31, 12, 32, 4, 5, 6, 7, 8, 9, 15, 10, 11, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 13, 12, 28, 14, 14, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3828, 10, -4 }, { -34335, 10, -4 }, { 12811, 10, -4 }, { 22115, 10, -4 }, { -1901, 10, -4 }, { 14748, 10, -4 }, { 16744, 10, -4 }, { 18185, 10, -4 }, { 37089, 10, -4 }, { -5511, 10, -4 }, { -11588, 10, -4 }, { -24885, 10, -4 }, { -18807, 10, -4 }, { -28494, 10, -4 }, { 21503, 10, -4 }, { 8746, 10, -4 }, { 25138, 10, -4 }, { 12143, 10, -4 }, { 26326, 10, -4 }, { 17769, 10, -4 }, { 9274, 10, -4 }, { 19313, 10, -4 }, { 7875, 10, -4 }, { 24594, 10, -4 }, { 39402, 10, -4 }, { 40634, 10, -4 }, { 42986, 10, -4 }, { -9346, 10, -4 }, { -21758, 10, -4 }, { -38818, 10, -4 }, { -508, 10, -4 }, { -42962, 10, -4 } }, y { { 22915, 10, -4 }, { -16582, 10, -4 }, { -4388, 10, -4 }, { 1717, 10, -4 }, { -359, 10, -4 }, { -19735, 10, -4 }, { 126, 10, -3 }, { -2662, 10, -4 }, { -1129, 10, -4 }, { 13063, 10, -4 }, { -10321, 10, -4 }, { -6862, 10, -4 }, { 16521, 10, -4 }, { 656, 10, -3 }, { 12625, 10, -4 }, { -24059, 10, -4 }, { -22334, 10, -4 }, { -2489, 10, -3 }, { -2812, 10, -4 }, { 12151, 10, -4 }, { -1381, 10, -4 }, { -1346, 10, -3 }, { 52, 10, -4 }, { 2247, 10, -4 }, { -11778, 10, -4 }, { 234, 10, -3 }, { 4147, 10, -4 }, { -20897, 10, -4 }, { 26937, 10, -4 }, { 9385, 10, -4 }, { 31547, 10, -4 }, { -12404, 10, -4 } }, z { { -241, 10, -3 }, { 2373, 10, -4 }, { -5124, 10, -4 }, { 6104, 10, -4 }, { -2448, 10, -4 }, { -6117, 10, -4 }, { -19044, 10, -4 }, { 20315, 10, -4 }, { 4143, 10, -4 }, { -1257, 10, -4 }, { -1231, 10, -4 }, { 1178, 10, -4 }, { 1152, 10, -4 }, { 2369, 10, -4 }, { 6008, 10, -4 }, { -14219, 10, -4 }, { -8419, 10, -4 }, { 3186, 10, -4 }, { -22467, 10, -4 }, { -19094, 10, -4 }, { -26633, 10, -4 }, { 21683, 10, -4 }, { 22752, 10, -4 }, { 27728, 10, -4 }, { 5112, 10, -4 }, { -5601, 10, -4 }, { 11731, 10, -4 }, { -2035, 10, -4 }, { 2105, 10, -4 }, { 4247, 10, -4 }, { -129, 10, -3 }, { 4021, 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 "013AC01300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 489886, 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 { 25402, 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 { "107287 299 17418372476333382014", "10857977 72 18341889701604347457", "11132069 177 18410566284576023344", "12326174 3 16443928075850984254", "12382932 28 18339641148680430065", "12423570 1 15303686912408385172", "12932764 1 17418371385285283247", "13214271 11 18342729715492413644", "14115302 16 17313387889193770683", "14178342 30 18343026575448342547", "15219456 202 17988361464615032206", "15852999 172 17976232674492034437", "16945 1 18411711980066124509", "17804303 29 17907584622978296830", "18175812 5 17988633103963641160", "19010151 120 17023177245487266564", "20361792 2 16371289900892245158", "20511035 2 18055352431530681303", "20539784 86 16558757848655949755", "20645464 45 17846779576909341927", "20645477 70 17975975681399291855", "20653091 64 17968098693359288437", "20715346 28 17846786191296095535", "20871998 184 18343579642375852687", "21501502 16 18128251177733648178", "21501925 9 18268989950743107619", "22112679 90 18187377509922330261", "22802520 49 17914069606772042950", "232386 152 18261112993053225143", "23388829 49 18126833022645563023", "23402539 116 18341037597062038103", "23419403 2 12518636599208887464", "23552423 10 18115603538518860151", "23559900 14 17982458097003328310", "2748010 2 18269844116416506615", "5084963 1 17977115560611663221", "53812653 166 18131350769599781417", "77492 1 17603875476801772500", "81228 2 18338521816201037329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 482, 10, -2 }, { 181, 10, -2 }, { 129, 10, -2 }, { 46, 10, -2 }, { 14, 10, -2 }, { -9, 10, -2 }, { -89, 10, -2 }, { -99, 10, -2 }, { 8, 10, -1 }, { 19, 10, -2 }, { -112, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 566359, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1608, 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, 7, 2, 8, 9, 3, 5, 6, 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 { "14", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "2 -0.53", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.45", "32 0.45", "5 -0.14" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 2 donor", "3 3 6 7 hydrophobe", "3 4 8 9 hydrophobe", "6 5 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 7 } } }