PC-Compounds ::= { { id { id cid 31738 }, 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 }, element { 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 6, 7, 25, 3, 4, 5, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 21, 22, 23, 24, 9, 10, 11, 26, 12, 27, 13, 28, 13, 29, 30 }, order { 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 } }, 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 }, conformers { { x { { -38889, 10, -4 }, { -11572, 10, -4 }, { -23966, 10, -4 }, { -15089, 10, -4 }, { -53, 10, -4 }, { -3585, 10, -3 }, { -2733, 10, -3 }, { 13232, 10, -4 }, { 20302, 10, -4 }, { 18258, 10, -4 }, { 32621, 10, -4 }, { 30577, 10, -4 }, { 37759, 10, -4 }, { -8647, 10, -4 }, { -26625, 10, -4 }, { -21795, 10, -4 }, { -6761, 10, -4 }, { -17075, 10, -4 }, { 172, 10, -4 }, { -1456, 10, -4 }, { -33895, 10, -4 }, { -44656, 10, -4 }, { -29939, 10, -4 }, { -24987, 10, -4 }, { -46758, 10, -4 }, { 16384, 10, -4 }, { 12813, 10, -4 }, { 3821, 10, -3 }, { 34588, 10, -4 }, { 47352, 10, -4 } }, y { { 5999, 10, -4 }, { -4088, 10, -4 }, { -1266, 10, -3 }, { 10788, 10, -4 }, { -7825, 10, -4 }, { -8201, 10, -4 }, { 14323, 10, -4 }, { -3604, 10, -4 }, { -12359, 10, -4 }, { 899, 10, -3 }, { -8448, 10, -4 }, { 12901, 10, -4 }, { 4183, 10, -4 }, { -601, 10, -3 }, { -11951, 10, -4 }, { -23212, 10, -4 }, { 17073, 10, -4 }, { 13316, 10, -4 }, { -18698, 10, -4 }, { -3535, 10, -4 }, { -10244, 10, -4 }, { -14084, 10, -4 }, { 24825, 10, -4 }, { 13319, 10, -4 }, { 8579, 10, -4 }, { -22209, 10, -4 }, { 1584, 10, -3 }, { -15234, 10, -4 }, { 22728, 10, -4 }, { 7227, 10, -4 } }, z { { -2787, 10, -4 }, { 967, 10, -4 }, { 3828, 10, -4 }, { 2255, 10, -4 }, { 10253, 10, -4 }, { -4686, 10, -4 }, { -619, 10, -3 }, { 4597, 10, -4 }, { -3537, 10, -4 }, { 7585, 10, -4 }, { -8782, 10, -4 }, { 234, 10, -3 }, { -5844, 10, -4 }, { -9457, 10, -4 }, { 14457, 10, -4 }, { 1779, 10, -4 }, { -1058, 10, -4 }, { 12752, 10, -4 }, { 11799, 10, -4 }, { 20262, 10, -4 }, { -15285, 10, -4 }, { -1882, 10, -4 }, { -4477, 10, -4 }, { -1686, 10, -3 }, { -8736, 10, -4 }, { -5911, 10, -4 }, { 14021, 10, -4 }, { -15158, 10, -4 }, { 4645, 10, -4 }, { -9925, 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 "00007BFA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 193132, 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 { "10498660 4 18040988510657908149", "10608611 8 18410853282669757872", "10799339 124 8502657008302081757", "11715629 250 18334005086373008541", "12251169 10 8502366720226565874", "12897270 3 18341613728322539442", "12932764 1 18334859389801787459", "13296908 3 18272369788961657987", "13705890 14 17917994971179501358", "13764800 53 17313398824185502033", "14250199 8 18340209690565635317", "15219456 202 18342458161826723226", "15775835 57 17822008675025680033", "18186145 218 18410014303673423385", "200 152 17489588960892283730", "20201158 50 18343304760195033674", "20279233 1 18343020012463799586", "20281407 28 11600015357382066098", "20361792 2 15051728685795626625", "20645477 70 17988648467109463486", "20671657 53 17632306631567261072", "20871999 31 18341040917799751855", "22169311 14 8430322337286559383", "22485316 2 12751243588275449910", "22802520 49 18340775853259666944", "23402539 116 18261946436210826198", "23402655 69 18343022164100145972", "23557571 272 18264781015604925223", "23559900 14 18341047428938413354", "2748010 2 17474105882978811608", "4028521 119 18187639185537480925", "57812782 119 18342457053904482894", "7364860 26 18116985598923472730", "8030462 33 17894346661677028755", "93112 12 18342176652442885934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 724, 10, -2 }, { 152, 10, -2 }, { 92, 10, -2 }, { 104, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { 68, 10, -2 }, { 196, 10, -2 }, { 21, 10, -2 }, { 4, 10, -2 }, { -22, 10, -2 }, { -5, 10, -2 }, { 55, 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 { 541393, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 10, 0 } } } } }, 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 { 2, 5, 1, 8, 3, 9, 4, 6, 7 } } } } }, 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 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "5 0.14", "6 0.27", "7 0.27", "8 -0.14", "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 { 32, 10, -1 } }, { 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 cation", "1 1 donor", "6 1 2 3 4 6 7 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }