PC-Compounds ::= { { id { id cid 9794343 }, 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 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13 }, aid2 { 7, 13, 4, 23, 24, 4, 5, 14, 15, 10, 16, 6, 8, 7, 17, 9, 11, 18, 11, 12, 19, 20, 21, 22, 13, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 2, top 3, bottom 10, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { -23393, 10, -4 }, { 45266, 10, -4 }, { 22163, 10, -4 }, { 31255, 10, -4 }, { 7668, 10, -4 }, { -438, 10, -4 }, { -13867, 10, -4 }, { 2457, 10, -4 }, { -19436, 10, -4 }, { 27655, 10, -4 }, { -111, 10, -2 }, { -33179, 10, -4 }, { -35049, 10, -4 }, { 23423, 10, -4 }, { 25509, 10, -4 }, { 30326, 10, -4 }, { 3397, 10, -4 }, { 8907, 10, -4 }, { 34908, 10, -4 }, { 2755, 10, -3 }, { 17868, 10, -4 }, { -15008, 10, -4 }, { 47807, 10, -4 }, { 46415, 10, -4 }, { -40779, 10, -4 }, { -43631, 10, -4 } }, y { { 15047, 10, -4 }, { 913, 10, -4 }, { -3516, 10, -4 }, { 648, 10, -4 }, { -4435, 10, -4 }, { 6867, 10, -4 }, { 5323, 10, -4 }, { -16564, 10, -4 }, { -6568, 10, -4 }, { 14446, 10, -4 }, { -17809, 10, -4 }, { -3785, 10, -4 }, { 9433, 10, -4 }, { 3513, 10, -4 }, { -13215, 10, -4 }, { -6675, 10, -4 }, { 16353, 10, -4 }, { -25259, 10, -4 }, { 17606, 10, -4 }, { 2206, 10, -3 }, { 14377, 10, -4 }, { -27297, 10, -4 }, { -8158, 10, -4 }, { 7643, 10, -4 }, { -10577, 10, -4 }, { 15992, 10, -4 } }, z { { 3129, 10, -4 }, { 445, 10, -4 }, { 7937, 10, -4 }, { -3855, 10, -4 }, { 4452, 10, -4 }, { 5865, 10, -4 }, { 2474, 10, -4 }, { -129, 10, -4 }, { -2116, 10, -4 }, { -9367, 10, -4 }, { -3465, 10, -4 }, { -4349, 10, -4 }, { -1022, 10, -4 }, { 16296, 10, -4 }, { 11879, 10, -4 }, { -11964, 10, -4 }, { 9445, 10, -4 }, { -1192, 10, -4 }, { -1696, 10, -3 }, { -1488, 10, -4 }, { -14262, 10, -4 }, { -7016, 10, -4 }, { 4339, 10, -4 }, { 8019, 10, -4 }, { -7941, 10, -4 }, { -1055, 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 "0095732700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 161729, 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 { 25473, 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 { "11206711 2 18271792541410196765", "12119455 92 14924215040904301538", "13024252 1 12685085999692258547", "13380535 76 18411419492440241671", "13705890 14 14907887310501211750", "14252887 29 10809628065159824560", "14325111 11 18412261709767271850", "14897335 6 18410853248563175082", "14911166 2 18201430389854364133", "14943859 89 18342175570158632578", "14993402 34 18335135397211173261", "15775835 57 18186805789909311124", "16945 1 18272640273344015563", "18186145 218 18339647750113735836", "20201158 50 17346885554753171382", "20279233 1 16917069975450146214", "20645476 183 18334009514474130798", "20653085 51 18261403272960721466", "21119208 17 18408604760263960844", "21524375 3 18335420157779992283", "231179 274 17749664091267655013", "23402539 116 18201993318396408524", "23402655 69 18056179303868737629", "23463225 33 18337103450110941362", "23552423 10 18195525883596252307", "23557571 272 17772751813022533786", "23559900 14 18060418024325224352", "2748010 2 17838879788043946835", "369184 2 16443059487334403683", "474 4 17387134376395193508", "4990 188 17275385395888426237", "528886 8 18410006628561616803", "7364860 26 18126845997742400710", "9981440 41 17324081915954647088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25668, 10, -2 }, { 643, 10, -2 }, { 158, 10, -2 }, { 82, 10, -2 }, { 33, 10, -1 }, { 22, 10, -2 }, { 2, 10, -2 }, { -181, 10, -2 }, { 88, 10, -2 }, { -44, 10, -2 }, { 17, 10, -2 }, { 25, 10, -2 }, { -7, 10, -2 }, { -54, 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 { 549271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1446, 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, 6, 13, 9, 8, 12, 4, 11, 3, 10, 5, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.28", "11 -0.15", "12 -0.15", "13 -0.01", "17 0.15", "18 0.15", "2 -0.99", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "3 0.14", "4 0.27", "5 -0.14", "6 -0.15", "7 0.14", "8 -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 { 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 acceptor", "1 2 cation", "1 2 donor", "5 1 7 9 12 13 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }