PC-Compounds ::= { { id { id cid 4284 }, 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 }, element { o, n, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14 }, aid2 { 5, 3, 4, 5, 7, 15, 16, 8, 17, 18, 6, 9, 11, 19, 20, 21, 22, 23, 24, 10, 25, 12, 14, 13, 26, 13, 27, 28, 29, 30, 31 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, 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, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -12174, 10, -4 }, { -18993, 10, -4 }, { -33035, 10, -4 }, { -15386, 10, -4 }, { -9512, 10, -4 }, { 4304, 10, -4 }, { -40988, 10, -4 }, { -11414, 10, -4 }, { 13284, 10, -4 }, { 26539, 10, -4 }, { 8581, 10, -4 }, { 30815, 10, -4 }, { 21836, 10, -4 }, { 36142, 10, -4 }, { -33716, 10, -4 }, { -37183, 10, -4 }, { -7183, 10, -4 }, { -23914, 10, -4 }, { -40678, 10, -4 }, { -37017, 10, -4 }, { -51459, 10, -4 }, { -19693, 10, -4 }, { -2902, 10, -4 }, { -8724, 10, -4 }, { 998, 10, -3 }, { 1669, 10, -4 }, { 4111, 10, -3 }, { 25163, 10, -4 }, { 33903, 10, -4 }, { 46426, 10, -4 }, { 35615, 10, -4 } }, y { { -1338, 10, -3 }, { 2596, 10, -4 }, { 2656, 10, -4 }, { 11619, 10, -4 }, { -5616, 10, -4 }, { -5234, 10, -4 }, { -7564, 10, -4 }, { 25287, 10, -4 }, { 3767, 10, -4 }, { 4111, 10, -4 }, { -13889, 10, -4 }, { -4543, 10, -4 }, { -13543, 10, -4 }, { 13734, 10, -4 }, { 207, 10, -4 }, { 12705, 10, -4 }, { 7453, 10, -4 }, { 12521, 10, -4 }, { -5443, 10, -4 }, { -17659, 10, -4 }, { -751, 10, -3 }, { 29992, 10, -4 }, { 24884, 10, -4 }, { 31841, 10, -4 }, { 10451, 10, -4 }, { -20942, 10, -4 }, { -436, 10, -3 }, { -20279, 10, -4 }, { 15291, 10, -4 }, { 1001, 10, -3 }, { 2337, 10, -3 } }, z { { 15662, 10, -4 }, { 19, 10, -4 }, { 387, 10, -3 }, { -10897, 10, -4 }, { 6392, 10, -4 }, { 1869, 10, -4 }, { -3988, 10, -4 }, { -5714, 10, -4 }, { 7608, 10, -4 }, { 3279, 10, -4 }, { -8199, 10, -4 }, { -6789, 10, -4 }, { -12528, 10, -4 }, { 9416, 10, -4 }, { 14529, 10, -4 }, { 2551, 10, -4 }, { -168, 10, -2 }, { -17724, 10, -4 }, { -14724, 10, -4 }, { -2485, 10, -4 }, { -809, 10, -4 }, { -307, 10, -4 }, { 1104, 10, -4 }, { -1406, 10, -3 }, { 15527, 10, -4 }, { -12742, 10, -4 }, { -10266, 10, -4 }, { -20372, 10, -4 }, { 20025, 10, -4 }, { 8827, 10, -4 }, { 4253, 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 "000010BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 338757, 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 { 10148, 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 { "10608611 8 18341892939814854048", "11031198 65 17846500356869673912", "11132069 177 18335417993512081493", "11759241 127 18342167925080078748", "12932764 1 18337959965300106383", "13294875 104 17251161831736357264", "13538477 17 16443355311607063306", "13839132 238 18117274761822635972", "14614273 12 17314781911319237645", "15219456 202 18343017748868373948", "15775835 57 17704069637856070476", "16945 1 17821455655015457147", "17844478 74 18340774758132846037", "17846911 113 18113892775761708769", "18175812 5 18341056293054495582", "18186145 218 18339083679242395859", "18511873 20 11746928772649442695", "19422 9 16343712010336947463", "19786989 88 18060694000931542660", "20344682 1 18342170115602849253", "20645477 70 17632016351786567223", "21501502 16 18119251662117370930", "21524375 3 18129371756703369466", "21947302 44 18268421348438618948", "22802520 49 18125722279578386524", "23402539 116 18260817211603742119", "23402655 69 17775567516024544585", "23557571 272 18408042896678939125", "23559900 14 18041003934149075230", "25610 171 17968391111954835112", "2748010 2 17898865805038768265", "3286 77 18131352977397600878", "77492 1 15769781225451143194", "81228 2 18115038402564351969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27726, 10, -2 }, { 603, 10, -2 }, { 183, 10, -2 }, { 121, 10, -2 }, { 157, 10, -2 }, { 8, 10, -1 }, { -6, 10, -2 }, { 24, 10, -2 }, { -11, 10, -2 }, { -11, 10, -2 }, { 43, 10, -2 }, { -1, 10, -1 }, { -13, 10, -2 }, { 113, 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 { 560958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1637, 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, 16, 9, 2, 15, 10, 11, 6, 14, 12, 5, 13, 7, 8, 3, 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 { "16", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.14", "2 -0.66", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 0.3", "4 0.3", "5 0.54", "6 0.09", "9 -0.15" } }, { 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 { "2", "1 1 acceptor", "6 6 9 10 11 12 13 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 1 } } }