PC-Compounds ::= { { id { id cid 440552 }, 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 { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 8, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, parity clockwise, 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, 27, 28, 29, 30 }, conformers { { x { { -15234, 10, -4 }, { 7466, 10, -4 }, { -14709, 10, -4 }, { 3834, 10, -4 }, { -42329, 10, -4 }, { 32595, 10, -4 }, { 20044, 10, -4 }, { 2, 10, -2 }, { 6795, 10, -4 }, { -14346, 10, -4 }, { -21844, 10, -4 }, { -1928, 10, -4 }, { -362, 10, -2 }, { 31739, 10, -4 }, { 43917, 10, -4 }, { 428, 10, -4 }, { 8197, 10, -4 }, { -19158, 10, -4 }, { -21985, 10, -4 }, { -2227, 10, -4 }, { -36552, 10, -4 }, { -41906, 10, -4 }, { 20532, 10, -4 }, { 1663, 10, -3 }, { -12045, 10, -4 }, { 908, 10, -4 }, { -51464, 10, -4 }, { 52673, 10, -4 }, { 45563, 10, -4 }, { 42571, 10, -4 } }, y { { -10428, 10, -4 }, { 23878, 10, -4 }, { 16276, 10, -4 }, { -23592, 10, -4 }, { -11664, 10, -4 }, { -2, 10, -2 }, { -2218, 10, -4 }, { 12204, 10, -4 }, { -21, 10, -3 }, { 13498, 10, -4 }, { 414, 10, -4 }, { -12643, 10, -4 }, { 797, 10, -4 }, { -202, 10, -3 }, { -4093, 10, -4 }, { 11568, 10, -4 }, { 134, 10, -3 }, { 21951, 10, -4 }, { -1803, 10, -4 }, { -15314, 10, -4 }, { 2229, 10, -4 }, { 8752, 10, -4 }, { -3758, 10, -4 }, { 22694, 10, -4 }, { 8246, 10, -4 }, { -31728, 10, -4 }, { -11173, 10, -4 }, { -5726, 10, -4 }, { 4768, 10, -4 }, { -1284, 10, -3 } }, z { { -2143, 10, -4 }, { 266, 10, -3 }, { -12225, 10, -4 }, { -4519, 10, -4 }, { 2169, 10, -4 }, { -13293, 10, -4 }, { 6205, 10, -4 }, { 6404, 10, -4 }, { 26, 10, -3 }, { 1788, 10, -4 }, { 4485, 10, -4 }, { 2585, 10, -4 }, { -624, 10, -4 }, { -1176, 10, -4 }, { 7424, 10, -4 }, { 17359, 10, -4 }, { -10509, 10, -4 }, { 6821, 10, -4 }, { 15238, 10, -4 }, { 13228, 10, -4 }, { -11472, 10, -4 }, { 4266, 10, -4 }, { 16237, 10, -4 }, { 5687, 10, -4 }, { -17008, 10, -4 }, { -74, 10, -4 }, { -1127, 10, -4 }, { 108, 10, -3 }, { 13616, 10, -4 }, { 13851, 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 "0006B8E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 301565, 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 { 60966, 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 { "11132069 177 18412545400984153939", "11206711 2 18336257968803425573", "11543360 7 16153995754314859363", "11680986 33 17976541929311921339", "12032990 46 18342462534071918475", "13380535 21 18053954948183657145", "14614273 12 18189895318614478085", "14993402 34 18410579504205551534", "16945 1 18413110558867081643", "17846911 113 18341609300453902394", "193761 8 17764023970866801027", "200 152 16660361476326795858", "20510252 161 18130506340723154008", "20588541 1 18409735053864643291", "20645476 183 17823433741264972414", "21061003 4 18272930514164556185", "21501502 16 18122907525616370523", "2334 1 17907576183414682059", "23402539 116 18272920618691501998", "23463225 33 18335981957067332786", "23557571 272 18273220777161097868", "23559900 14 18200591394543765410", "2748010 2 18122340452557570507", "43471831 8 18337389314644845178", "537710 114 18335709355229168540", "53812653 11 18271245027237018687", "7364860 26 17985265420139042064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2685, 10, -1 }, { 647, 10, -2 }, { 186, 10, -2 }, { 89, 10, -2 }, { 187, 10, -2 }, { 2, 10, -1 }, { -17, 10, -2 }, { -157, 10, -2 }, { 28, 10, -2 }, { -51, 10, -2 }, { -12, 10, -2 }, { 37, 10, -2 }, { 13, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 534794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1558, 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, 22, 15, 17, 11, 16, 9, 20, 5, 10, 3, 7, 21, 19, 6, 13, 2, 4, 14, 12, 18, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }