PC-Compounds ::= { { id { id cid 3052774 }, 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, 33 }, element { s, o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 15, 19, 30, 20, 31, 21, 32, 22, 33, 19, 20, 21, 22, 12, 16, 17, 23, 14, 14, 15, 18, 23, 19, 20, 24, 25, 21, 26, 27, 22, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, triple, double, single, double, single, single, single, single, 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, 33 }, conformers { { x { { 689, 10, -4 }, { 23662, 10, -4 }, { -3079, 10, -3 }, { -41096, 10, -4 }, { 45642, 10, -4 }, { 39188, 10, -4 }, { -20862, 10, -4 }, { -30924, 10, -4 }, { 31351, 10, -4 }, { -19688, 10, -4 }, { -2966, 10, -4 }, { -6123, 10, -4 }, { 16067, 10, -4 }, { 2968, 10, -4 }, { 16256, 10, -4 }, { -26063, 10, -4 }, { -28324, 10, -4 }, { 28147, 10, -4 }, { 27286, 10, -4 }, { -25572, 10, -4 }, { -33448, 10, -4 }, { 3491, 10, -3 }, { -31, 10, -3 }, { -21045, 10, -4 }, { -36551, 10, -4 }, { -22996, 10, -4 }, { -36881, 10, -4 }, { 3538, 10, -3 }, { 25391, 10, -4 }, { 3138, 10, -3 }, { -30346, 10, -4 }, { -44321, 10, -4 }, { 50032, 10, -4 } }, y { { 16281, 10, -4 }, { 3082, 10, -3 }, { -20901, 10, -4 }, { 16381, 10, -4 }, { -1975, 10, -3 }, { 19568, 10, -4 }, { -25167, 10, -4 }, { 24478, 10, -4 }, { -17175, 10, -4 }, { 823, 10, -4 }, { -24139, 10, -4 }, { 3336, 10, -4 }, { 1758, 10, -4 }, { -3652, 10, -4 }, { 12635, 10, -4 }, { -2363, 10, -4 }, { 116, 10, -3 }, { -3641, 10, -4 }, { 20762, 10, -4 }, { -17211, 10, -4 }, { 15138, 10, -4 }, { -14174, 10, -4 }, { -14965, 10, -4 }, { 2552, 10, -4 }, { 813, 10, -4 }, { -1749, 10, -4 }, { -5567, 10, -4 }, { 4212, 10, -4 }, { -8291, 10, -4 }, { 36272, 10, -4 }, { -30608, 10, -4 }, { 25564, 10, -4 }, { -26447, 10, -4 } }, z { { 963, 10, -3 }, { 16145, 10, -4 }, { 28753, 10, -4 }, { -23019, 10, -4 }, { -9414, 10, -4 }, { 4112, 10, -4 }, { 8759, 10, -4 }, { -4378, 10, -4 }, { 8059, 10, -4 }, { 1851, 10, -4 }, { -21163, 10, -4 }, { 957, 10, -4 }, { -4952, 10, -4 }, { -6416, 10, -4 }, { 3501, 10, -4 }, { 1458, 10, -3 }, { -9903, 10, -4 }, { -11712, 10, -4 }, { 7536, 10, -4 }, { 16782, 10, -4 }, { -11879, 10, -4 }, { -3268, 10, -4 }, { -14559, 10, -4 }, { 22981, 10, -4 }, { 14566, 10, -4 }, { -19002, 10, -4 }, { -8649, 10, -4 }, { -14072, 10, -4 }, { -21252, 10, -4 }, { 18784, 10, -4 }, { 30102, 10, -4 }, { -24238, 10, -4 }, { -3748, 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 "002E94E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464013, 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 { 76366, 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 { "10906281 52 17983874284552993968", "11578080 2 18187937195927732860", "11640471 11 15553342310485100643", "11680986 33 18412823590738313360", "12500047 106 17894912880148060799", "12549972 3 18408321081563229457", "12553582 1 17845390881339784342", "12633257 1 17984454959910527059", "12714826 92 18116177543617939395", "12788726 201 17762053238509145466", "13140716 1 17915197732015621424", "13464514 151 17977662005391173837", "13583140 156 18336545014347255754", "14178342 30 17313092094584754560", "14223421 5 18265053703051791488", "14289901 80 17749966568824411860", "15295992 7 18340213998929497481", "16945 1 17916878914978979350", "17349148 13 16845282830901866798", "18219364 16 17842833601349975761", "19049666 15 18335420183555064657", "192875 21 17346022394833004221", "20600515 1 17975439935404019076", "20645477 70 18273494567955824796", "20681677 76 18411696616651569548", "21033648 29 17604421878410506341", "22112679 90 15985114006572500945", "22182313 1 18339929306763767092", "23419403 2 18338811077525785073", "23557571 272 17968936517172911649", "23559900 14 18113341933204836052", "2748010 2 18343026617923326612", "469060 322 17547841314739306635", "6049 1 18334868254540582633", "7615 1 16271930423529258953", "81228 2 17822577234944972433", "9709674 26 18337102453557040321", "9981440 41 17623531600558940233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42026, 10, -2 }, { 716, 10, -2 }, { 311, 10, -2 }, { 206, 10, -2 }, { 177, 10, -2 }, { 39, 10, -2 }, { 36, 10, -2 }, { 26, 10, -2 }, { -54, 10, -2 }, { 82, 10, -2 }, { 56, 10, -2 }, { -232, 10, -2 }, { -75, 10, -2 }, { 306, 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 { 87004, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 29, 22, 28, 19, 2, 34, 23, 32, 15, 16, 26, 7, 27, 11, 25, 10, 5, 24, 21, 3, 31, 17, 20, 33, 9, 6, 12, 4, 13, 8, 18, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "10 -0.82", "11 -0.56", "12 0.12", "13 -0.18", "14 0.02", "15 -0.05", "16 0.43", "17 0.43", "18 0.24", "19 0.81", "2 -0.65", "20 0.66", "21 0.66", "22 0.66", "23 0.54", "3 -0.65", "30 0.5", "31 0.5", "32 0.5", "33 0.5", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 8, 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 { "15", "1 10 cation", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 2 6 19 anion", "3 3 7 20 anion", "3 4 8 21 anion", "3 5 9 22 anion", "5 1 12 13 14 15 rings" } } }, count { heavy-atom 23, 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 1 } } }