PC-Compound ::= { id { id cid 235974 }, 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 }, element { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18 }, aid2 { 5, 15, 16, 5, 6, 10, 5, 7, 11, 8, 19, 20, 9, 21, 22, 13, 23, 24, 14, 25, 26, 12, 27, 12, 28, 16, 29, 30, 31, 32, 33, 34, 17, 35, 36, 18, 37, 38, 39 }, order { single, single, triple, double, single, single, single, single, double, single, 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, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -1568, 10, -3 }, { 5093, 10, -3 }, { 6209, 10, -4 }, { 315, 10, -3 }, { -2209, 10, -4 }, { 658, 10, -4 }, { -5701, 10, -4 }, { -18, 10, -3 }, { -7817, 10, -4 }, { 19985, 10, -4 }, { 16925, 10, -4 }, { 25343, 10, -4 }, { -6152, 10, -4 }, { -1656, 10, -3 }, { -23242, 10, -4 }, { 39456, 10, -4 }, { -37551, 10, -4 }, { -47564, 10, -4 }, { -9191, 10, -4 }, { 7002, 10, -4 }, { -15402, 10, -4 }, { -1228, 10, -4 }, { 9811, 10, -4 }, { -6306, 10, -4 }, { 1852, 10, -4 }, { -12474, 10, -4 }, { 26545, 10, -4 }, { 21099, 10, -4 }, { -16316, 10, -4 }, { -92, 10, -4 }, { -6604, 10, -4 }, { -12008, 10, -4 }, { -26452, 10, -4 }, { -17898, 10, -4 }, { -22114, 10, -4 }, { -19675, 10, -4 }, { -39865, 10, -4 }, { -57773, 10, -4 }, { -45787, 10, -4 } }, y { { -2487, 10, -4 }, { 6111, 10, -4 }, { -1184, 10, -3 }, { 12122, 10, -4 }, { -748, 10, -4 }, { -25696, 10, -4 }, { 24119, 10, -4 }, { -31117, 10, -4 }, { 28725, 10, -4 }, { -10063, 10, -4 }, { 139, 10, -2 }, { 2807, 10, -4 }, { -45093, 10, -4 }, { 41139, 10, -4 }, { -3269, 10, -4 }, { 4629, 10, -4 }, { -5731, 10, -4 }, { 249, 10, -3 }, { -2628, 10, -3 }, { -32351, 10, -4 }, { 22385, 10, -4 }, { 3232, 10, -3 }, { -31333, 10, -4 }, { -24444, 10, -4 }, { 30867, 10, -4 }, { 20694, 10, -4 }, { -18723, 10, -4 }, { 23944, 10, -4 }, { -45136, 10, -4 }, { -52122, 10, -4 }, { -48706, 10, -4 }, { 49485, 10, -4 }, { 39235, 10, -4 }, { 44188, 10, -4 }, { 5931, 10, -4 }, { -11524, 10, -4 }, { -14806, 10, -4 }, { 122, 10, -4 }, { 11658, 10, -4 } }, z { { 416, 10, -4 }, { -5757, 10, -4 }, { -1654, 10, -4 }, { -129, 10, -3 }, { -833, 10, -4 }, { -1181, 10, -4 }, { -424, 10, -4 }, { 13148, 10, -4 }, { 14058, 10, -4 }, { -2929, 10, -4 }, { -2567, 10, -4 }, { -3387, 10, -4 }, { 13583, 10, -4 }, { 14839, 10, -4 }, { -11642, 10, -4 }, { -4693, 10, -4 }, { -818, 10, -3 }, { -11508, 10, -4 }, { -5898, 10, -4 }, { -7191, 10, -4 }, { -5162, 10, -4 }, { -6205, 10, -4 }, { 1767, 10, -3 }, { 19334, 10, -4 }, { 18773, 10, -4 }, { 199, 10, -2 }, { -3545, 10, -4 }, { -2899, 10, -4 }, { 9517, 10, -4 }, { 7778, 10, -4 }, { 23904, 10, -4 }, { 9412, 10, -4 }, { 10557, 10, -4 }, { 25265, 10, -4 }, { -17483, 10, -4 }, { -17899, 10, -4 }, { -2665, 10, -4 }, { -8715, 10, -4 }, { -17021, 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 "000399C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 369897, 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 { 30446, 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 { "108231 29 18268708488287269461", "10906281 52 18200049454869119660", "11680986 33 17764585808508127624", "12293681 160 18341604919360881329", "12788726 201 18343303660963156304", "12954195 1 17844821291214338812", "13140716 1 18122916588398161840", "13149001 5 18122616429759825839", "14115302 16 18187651370470378804", "14178342 30 17835221360581438322", "14943834 7 17907292148568663787", "16945 1 18131059433800152358", "187816 3 18411698815848898700", "20510252 161 18272088284247652864", "20600515 1 18048289405389832952", "21029758 11 18200590418536812436", "21421861 104 17974566897401890867", "21501502 16 18124878958649852932", "229495 10 16525844766937007631", "2334 1 17762906867601489908", "23402539 116 18342730849664278692", "23558518 356 18268165162208196430", "23559900 14 18338233899364064060", "25 1 18336254717492207071", "25147074 1 18192999214765750892", "266924 1 18124308311845868871", "2748010 2 17909554200843857132", "283562 15 18411981329997061880", "3084891 72 18411415133375425438", "352729 6 18337122275379835198", "3759504 43 17822289140748886534", "394222 165 17386274416140622920", "58807428 26 17976820892297305354", "59554788 281 18334018259607644958", "7226269 152 18340195388872873632", "81228 2 18271822219439565752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 616, 10, -2 }, { 487, 10, -2 }, { 129, 10, -2 }, { 96, 10, -2 }, { 187, 10, -2 }, { -41, 10, -2 }, { -181, 10, -2 }, { 349, 10, -2 }, { -204, 10, -2 }, { -416, 10, -2 }, { -81, 10, -2 }, { -2, 10, -2 }, { -105, 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 { 723523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2103, 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 "2012.02.08" }, value ivec { 1, 12, 21, 9, 16, 22, 6, 23, 20, 24, 4, 7, 19, 3, 13, 15, 17, 18, 14, 25, 8, 10, 11, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.07", "15 0.42", "16 0.48", "17 -0.29", "18 -0.3", "2 -0.56", "27 0.15", "28 0.15", "3 -0.14", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "5 0.08", "6 0.14", "7 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "6 3 4 5 10 11 12 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 } }