PC-Compounds ::= { { id { id cid 662768 }, 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 }, element { s, s, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 9, 10, 12, 18, 11, 17, 5, 8, 9, 10, 7, 8, 9, 11, 12, 13, 14, 15, 19, 16, 20, 17, 21, 18, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -14517, 10, -4 }, { -29028, 10, -4 }, { 21597, 10, -4 }, { 571, 10, -3 }, { -394, 10, -3 }, { 23881, 10, -4 }, { 12976, 10, -4 }, { 19272, 10, -4 }, { 2437, 10, -4 }, { -1538, 10, -3 }, { 27112, 10, -4 }, { -28343, 10, -4 }, { 40882, 10, -4 }, { -41054, 10, -4 }, { 43957, 10, -4 }, { -513, 10, -2 }, { 3189, 10, -3 }, { -46151, 10, -4 }, { 47904, 10, -4 }, { -43073, 10, -4 }, { 53744, 10, -4 }, { -61908, 10, -4 }, { 29069, 10, -4 }, { -51624, 10, -4 } }, y { { 22863, 10, -4 }, { -18897, 10, -4 }, { -16584, 10, -4 }, { 8006, 10, -4 }, { -1423, 10, -4 }, { 2002, 10, -3 }, { 28726, 10, -4 }, { 762, 10, -3 }, { 21087, 10, -4 }, { 4952, 10, -4 }, { -4123, 10, -4 }, { -1721, 10, -4 }, { -5045, 10, -4 }, { 3805, 10, -4 }, { -18859, 10, -4 }, { -6096, 10, -4 }, { -25458, 10, -4 }, { -18871, 10, -4 }, { 3179, 10, -4 }, { 14439, 10, -4 }, { -23434, 10, -4 }, { -3956, 10, -4 }, { -35884, 10, -4 }, { -28191, 10, -4 } }, z { { -11, 10, -4 }, { 18, 10, -4 }, { -18, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { 13, 10, -4 }, { 6, 10, -4 }, { 6, 10, -4 }, { -3, 10, -4 }, { -16, 10, -4 }, { 1, 10, -3 }, { -5, 10, -4 }, { 22, 10, -4 }, { -13, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -24, 10, -4 }, { 21, 10, -4 }, { 4, 10, -3 }, { -3, 10, -3 }, { 3, 10, -4 }, { 2, 10, -4 }, { -46, 10, -4 }, { 35, 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 "000A1CF000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 230091, 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 { 43374, 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 { "10616163 171 18196092144858832062", "10967382 1 18266741466063763716", "116883 192 18410293575432397821", "11806522 49 18408323280992282752", "12107183 9 18270129989946163361", "12403259 327 15123500415406113774", "12506688 2 18413671322307732904", "12553582 1 18339632369794163958", "12841375 25 18409728443772499812", "13533116 47 18270681012822908363", "13740256 8 18410013225900610030", "138480 1 18410855507436670720", "13955234 65 18196936792963616697", "14576447 43 18410015438077702022", "14767858 380 18262254291383091358", "14790565 3 17689158228575096548", "14866123 147 17836369246488860859", "15042514 8 18050848814886776562", "15196674 1 18410573989647105863", "15342816 4 18337398128291899766", "15352361 1 18410573959403162123", "15442244 35 18412548704220322897", "15477762 27 18409730672955523920", "15536298 74 18341330093140705291", "15885798 251 18409449163540031625", "15927050 60 17693936706894835852", "17492 89 18266740375791729075", "1813 80 17603585235717917181", "18186145 218 17603857945098678531", "19141452 34 18268434521103647289", "20261772 1 17917704699804346574", "20281475 54 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18410570643699725635", "83771 10 18410855438663900804", "8863177 126 17896899831489709051", "9709674 26 18190180285848318123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35234, 10, -2 }, { 958, 10, -2 }, { 306, 10, -2 }, { 6, 10, -1 }, { 384, 10, -2 }, { 73, 10, -2 }, { 0, 10, 0 }, { -709, 10, -2 }, { 0, 10, 0 }, { -129, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 768704, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1942, 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, 13, 10, 12, 4, 14, 5, 8, 11, 7, 2, 15, 6, 9, 3, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.2", "10 0.68", "11 0.14", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.01", "18 -0.11", "19 0.15", "2 -0.08", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.28", "4 0.51", "5 -0.65", "6 -0.34", "7 -0.34", "8 0.19", "9 0.24" } }, { 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 { 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 { "8", "1 3 acceptor", "1 5 acceptor", "3 4 6 8 cation", "3 4 7 9 cation", "5 1 4 5 9 10 rings", "5 2 12 14 16 18 rings", "5 3 11 13 15 17 rings", "5 4 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 } } }