PC-Compounds ::= { { id { id cid 22044 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { br, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 4, 10, 4, 5, 6, 10, 11, 7, 12, 8, 13, 9, 14, 9, 15, 16 }, order { single, triple, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 10, below 11, 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 }, conformers { { x { { 18358, 10, -4 }, { 30407, 10, -4 }, { -808, 10, -4 }, { 13511, 10, -4 }, { -10838, 10, -4 }, { -4171, 10, -4 }, { -2423, 10, -3 }, { -17563, 10, -4 }, { -27592, 10, -4 }, { 22925, 10, -4 }, { 14851, 10, -4 }, { -8366, 10, -4 }, { 3353, 10, -4 }, { -3204, 10, -3 }, { -20189, 10, -4 }, { -3802, 10, -3 } }, y { { -1867, 10, -3 }, { 13808, 10, -4 }, { -2546, 10, -4 }, { -6395, 10, -4 }, { -10524, 10, -4 }, { 9032, 10, -4 }, { -6926, 10, -4 }, { 12631, 10, -4 }, { 4652, 10, -4 }, { 4938, 10, -4 }, { -12309, 10, -4 }, { -19574, 10, -4 }, { 15386, 10, -4 }, { -1314, 10, -3 }, { 21622, 10, -4 }, { 7449, 10, -4 } }, z { { -11318, 10, -4 }, { 3778, 10, -4 }, { 1627, 10, -4 }, { 3244, 10, -4 }, { 7134, 10, -4 }, { -5388, 10, -4 }, { 5625, 10, -4 }, { -6895, 10, -4 }, { -1389, 10, -4 }, { 3582, 10, -4 }, { 12377, 10, -4 }, { 1262, 10, -3 }, { -9971, 10, -4 }, { 9909, 10, -4 }, { -12394, 10, -4 }, { -2573, 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 "0000561C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 198234, 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 { 15223, 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 { "107287 299 18272096015014250982", "10857977 72 18040433338731646713", "12524768 44 18408887300070827015", "12716758 59 18042129764930135835", "12932741 1 18336550404214746727", "12932764 1 18042129769188140963", "13839132 238 18262234417667539924", "14390081 3 18335697234778763681", "15219456 202 18412267207525935686", "15310529 11 17346597443920015489", "16945 1 17530973466555528835", "18380122 1 18337678614814078938", "19973954 147 18340206267576764792", "20201158 50 18269556044248839654", "20645464 45 18335136466647460891", "20653085 51 18055919792747922105", "20715346 28 18335150777784563203", "20871998 184 18122630710537036891", "20871998 22 18116735073765888075", "21040471 1 17678457450773918751", "22802520 49 18266750073173008775", "23211744 41 18408599292543986666", "23552423 10 17749960968034349907", "2748010 2 18260833652960051783", "29004967 10 18059573559690853835", "3248919 1 18058721416799378059", "369184 2 17749379369443426457", "5084963 1 16517093895657054971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20676, 10, -2 }, { 426, 10, -2 }, { 168, 10, -2 }, { 98, 10, -2 }, { 23, 10, -2 }, { 2, 10, -1 }, { 13, 10, -2 }, { -64, 10, -2 }, { -4, 10, -2 }, { 101, 10, -2 }, { 27, 10, -2 }, { 7, 10, -2 }, { 19, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 411414, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1251, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 5, 4, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.23", "10 0.36", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.56", "3 -0.14", "4 0.57", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 1, 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 { "3", "1 1 hydrophobe", "1 2 acceptor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } } }