PC-Compounds ::= { { id { id cid 5202 }, 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 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 12, 25, 7, 8, 17, 9, 23, 24, 5, 6, 8, 7, 10, 9, 14, 15, 11, 16, 18, 19, 12, 20, 13, 21, 13, 22 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 27352, 10, -4 }, { 1121, 10, -4 }, { -42402, 10, -4 }, { -11857, 10, -4 }, { 1487, 10, -4 }, { -23744, 10, -4 }, { 9428, 10, -4 }, { -11761, 10, -4 }, { -30873, 10, -4 }, { 7591, 10, -4 }, { 23223, 10, -4 }, { 21379, 10, -4 }, { 29057, 10, -4 }, { -30828, 10, -4 }, { -20842, 10, -4 }, { -19688, 10, -4 }, { 4109, 10, -4 }, { -34225, 10, -4 }, { -23888, 10, -4 }, { 1635, 10, -4 }, { 29207, 10, -4 }, { 39762, 10, -4 }, { -46455, 10, -4 }, { -39363, 10, -4 }, { 20601, 10, -4 } }, y { { 2462, 10, -3 }, { -23478, 10, -4 }, { 15678, 10, -4 }, { -604, 10, -3 }, { -1361, 10, -4 }, { 2167, 10, -4 }, { -12499, 10, -4 }, { -19673, 10, -4 }, { 7369, 10, -4 }, { 1132, 10, -3 }, { -11586, 10, -4 }, { 12386, 10, -4 }, { 1096, 10, -4 }, { -3736, 10, -4 }, { 10654, 10, -4 }, { -27018, 10, -4 }, { -32968, 10, -4 }, { -1074, 10, -4 }, { 13212, 10, -4 }, { 20149, 10, -4 }, { -20371, 10, -4 }, { 2086, 10, -4 }, { 19395, 10, -4 }, { 23734, 10, -4 }, { 31324, 10, -4 } }, z { { 975, 10, -4 }, { -1123, 10, -4 }, { -288, 10, -3 }, { 3372, 10, -4 }, { 1781, 10, -4 }, { 644, 10, -3 }, { -103, 10, -3 }, { 1523, 10, -4 }, { -6178, 10, -4 }, { 2466, 10, -4 }, { -3198, 10, -4 }, { 32, 10, -3 }, { -2468, 10, -4 }, { 12406, 10, -4 }, { 12769, 10, -4 }, { 1846, 10, -4 }, { -2895, 10, -4 }, { -12312, 10, -4 }, { -12284, 10, -4 }, { 4625, 10, -4 }, { -5368, 10, -4 }, { -4111, 10, -4 }, { -11461, 10, -4 }, { 2574, 10, -4 }, { 2995, 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 "0000145200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 145078, 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 { 35614, 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 { "1 1 18337389344640596151", "10149128 76 18410854395103041869", "10608611 8 18337674216931072105", "11206711 2 17910678996469409574", "11471102 20 18266457616276210541", "12654215 9 18263362482190244980", "13380535 76 18412541041624068378", "13380536 305 18338798918362509134", "13897977 150 18410293601381374237", "13922767 16 18410569544361060504", "14325111 11 18410575115012758097", "14648413 74 18337678606566892858", "14897335 6 18341044215627369776", "14911166 2 18340778035409184038", "15279308 100 18409455807833261748", "16945 1 18341343188506806586", "18186145 218 18272662224721294849", "20606313 2 18266739086794319639", "21501502 16 18338510971039135358", "21524375 3 18334571339467529659", "21639500 275 18338505340568950205", "2334 1 18196377133018128778", "23402655 69 18270674256596765325", "23559900 14 18200052719861500948", "25 1 18337110055918036775", "2748010 2 18268723864275600326", "3060560 45 18270113488138525543", "528886 8 18411979143905901802", "63268167 104 18342463607813638699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2517, 10, -1 }, { 524, 10, -2 }, { 231, 10, -2 }, { 7, 10, -1 }, { 365, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { -334, 10, -2 }, { -75, 10, -2 }, { -55, 10, -2 }, { -3, 10, -2 }, { 17, 10, -2 }, { -2, 10, -2 }, { 41, 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 { 542645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1404, 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 "2010.05.05" }, value ivec { 1, 3, 4, 5, 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 { "20", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "16 0.15", "17 0.27", "2 0.03", "20 0.15", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.45", "3 -0.99", "4 -0.18", "6 0.18", "7 -0.15", "8 -0.3", "9 0.27" } }, { 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 { 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 { "7", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 2 4 5 7 8 rings", "6 5 7 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 8 } } }