PC-Compound ::= { id { id cid 1772497 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 11, 4, 6, 21, 9, 11, 5, 17, 18, 8, 19, 20, 7, 11, 9, 10, 14, 22, 23, 13, 12, 24, 15, 16, 15, 25, 26, 27, 28, 29, 30, 31, 32 }, order { double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 31, 32 }, conformers { { x { { -1898, 10, -4 }, { 13644, 10, -4 }, { -20802, 10, -4 }, { 21483, 10, -4 }, { 36397, 10, -4 }, { 139, 10, -4 }, { -9041, 10, -4 }, { 44866, 10, -4 }, { -21852, 10, -4 }, { -8419, 10, -4 }, { -7257, 10, -4 }, { -19891, 10, -4 }, { -3411, 10, -3 }, { 59732, 10, -4 }, { -32814, 10, -4 }, { -20178, 10, -4 }, { 19329, 10, -4 }, { 19069, 10, -4 }, { 38639, 10, -4 }, { 39034, 10, -4 }, { 18434, 10, -4 }, { 42533, 10, -4 }, { 42452, 10, -4 }, { 1086, 10, -4 }, { -43763, 10, -4 }, { 65594, 10, -4 }, { 62534, 10, -4 }, { 62468, 10, -4 }, { -41747, 10, -4 }, { -10096, 10, -4 }, { -25368, 10, -4 }, { -25358, 10, -4 } }, y { { -34132, 10, -4 }, { -9957, 10, -4 }, { -20504, 10, -4 }, { 2206, 10, -4 }, { -1079, 10, -4 }, { -10202, 10, -4 }, { -543, 10, -4 }, { 11651, 10, -4 }, { -7628, 10, -4 }, { 13747, 10, -4 }, { -23152, 10, -4 }, { 20806, 10, -4 }, { 588, 10, -4 }, { 8458, 10, -4 }, { 1396, 10, -3 }, { 35783, 10, -4 }, { 7824, 10, -4 }, { 8446, 10, -4 }, { -6928, 10, -4 }, { -7384, 10, -4 }, { -18906, 10, -4 }, { 1759, 10, -3 }, { 1782, 10, -3 }, { 18898, 10, -4 }, { -4312, 10, -4 }, { 17699, 10, -4 }, { 2578, 10, -4 }, { 2777, 10, -4 }, { 20142, 10, -4 }, { 40067, 10, -4 }, { 39531, 10, -4 }, { 39537, 10, -4 } }, z { { -1, 10, -3 }, { -7, 10, -4 }, { -8, 10, -4 }, { 327, 10, -4 }, { -124, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { 5, 10, -4 }, { -8, 10, -4 }, { -8, 10, -4 }, { -4, 10, -4 }, { -14, 10, -4 }, { -18, 10, -4 }, { -83, 10, -4 }, { -22, 10, -4 }, { -9, 10, -4 }, { 9489, 10, -4 }, { -8354, 10, -4 }, { -9134, 10, -4 }, { 8462, 10, -4 }, { 31, 10, -4 }, { 8919, 10, -4 }, { -8729, 10, -4 }, { 26, 10, -4 }, { -24, 10, -4 }, { 0, 10, 0 }, { 8714, 10, -4 }, { -9031, 10, -4 }, { -3, 10, -3 }, { -2, 10, -4 }, { 8879, 10, -4 }, { -8899, 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 "001B0BD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 260244, 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 { 40745, 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 { "10411042 1 17834114521402487883", "10493431 412 18269847436584943225", "12107183 9 17974559209937757162", "12173636 292 18410571764933077308", "12346645 44 18336546014800296634", "12390115 104 18200048230344705808", "13140716 1 18120946254338282457", "14123255 52 18265895757207825380", "14508225 48 17910660296340480919", "14648413 74 17545321878623507075", "14790565 3 18340216215154344753", "15042514 8 18264213684626911963", "16945 1 18266740182528042143", "1741750 31 18411981321834051072", "20510252 161 18342742892383629593", "20645477 56 18412267246518206000", "20671657 1 17762624984043671455", "21501502 16 17907852899978909929", "21524375 3 18271519784742505454", "2306618 200 18201167640819052514", "23366157 5 17827365371096344603", "23402539 116 18270675493167616511", "23557571 272 18199760300648567686", "23559900 14 18272655628500847862", "2748010 2 17905052448126218423", "3071541 12 17763183535966620175", "4214541 1 18410574003207117548", "573450 72 18262223509278698954", "5939293 188 16825021838100297301", "7364860 26 17836364843931468071", "9709674 26 18343026614303631758", "9981440 41 18335699390815378203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31344, 10, -2 }, { 819, 10, -2 }, { 337, 10, -2 }, { 6, 10, -1 }, { 1614, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -468, 10, -2 }, { 2, 10, -2 }, { -282, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 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 { 660012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 179, 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 { 1, 13, 7, 16, 11, 9, 29, 17, 20, 3, 27, 15, 14, 19, 21, 28, 2, 10, 25, 4, 5, 22, 6, 12, 8, 18, 26, 24, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.57", "10 -0.15", "11 0.77", "12 -0.14", "13 -0.14", "15 -0.15", "16 0.14", "2 -0.87", "21 0.4", "24 0.15", "25 0.15", "29 0.15", "3 -0.66", "4 0.37", "6 0.11", "7 0.01", "9 0.42" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 3 donor", "5 3 6 7 9 11 rings", "6 7 9 10 12 13 15 rings" } } }, count { heavy-atom 16, 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 3 } }