PC-Compounds ::= { { id { id cid 13708 }, 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 }, element { p, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 3, 4, 5, 9, 15, 16, 8, 8, 12, 10, 11, 13, 17, 14, 18, 13, 14, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 25918, 10, -4 }, { 14145, 10, -4 }, { 25971, 10, -4 }, { 39449, 10, -4 }, { 24855, 10, -4 }, { -48319, 10, -4 }, { -43756, 10, -4 }, { -40115, 10, -4 }, { 814, 10, -4 }, { -8409, 10, -4 }, { -3404, 10, -4 }, { -26287, 10, -4 }, { -21996, 10, -4 }, { -16992, 10, -4 }, { 36275, 10, -4 }, { 41851, 10, -4 }, { -5105, 10, -4 }, { 3447, 10, -4 }, { -28951, 10, -4 }, { -19974, 10, -4 }, { 34865, 10, -4 }, { 46061, 10, -4 }, { 3576, 10, -3 }, { 4182, 10, -3 }, { 34246, 10, -4 }, { 51656, 10, -4 } }, y { { 1518, 10, -4 }, { -9303, 10, -4 }, { 10259, 10, -4 }, { -7371, 10, -4 }, { 947, 10, -3 }, { -6541, 10, -4 }, { 14746, 10, -4 }, { 2779, 10, -4 }, { -6333, 10, -4 }, { -16556, 10, -4 }, { 688, 10, -3 }, { -309, 10, -4 }, { -13534, 10, -4 }, { 9899, 10, -4 }, { 19807, 10, -4 }, { -1541, 10, -3 }, { -26869, 10, -4 }, { 1514, 10, -3 }, { -21741, 10, -4 }, { 20315, 10, -4 }, { 24643, 10, -4 }, { 1495, 10, -3 }, { 27376, 10, -4 }, { -9331, 10, -4 }, { -23223, 10, -4 }, { -20118, 10, -4 } }, z { { 47, 10, -2 }, { 2409, 10, -4 }, { -8949, 10, -4 }, { 3729, 10, -4 }, { 17408, 10, -4 }, { -3032, 10, -4 }, { -215, 10, -4 }, { -1227, 10, -4 }, { 1516, 10, -4 }, { -475, 10, -4 }, { 261, 10, -3 }, { -295, 10, -4 }, { -1383, 10, -4 }, { 1702, 10, -4 }, { -10804, 10, -4 }, { -7695, 10, -4 }, { -1328, 10, -4 }, { 4125, 10, -4 }, { -2942, 10, -4 }, { 2585, 10, -4 }, { -20499, 10, -4 }, { -10634, 10, -4 }, { -2933, 10, -4 }, { -16771, 10, -4 }, { -8431, 10, -4 }, { -6637, 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 "0000358C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 398675, 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 { 25453, 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 18411972577022069611", "12932764 1 17702670011120009662", "13675066 3 18413384354178724451", "13760787 5 18409451397270996797", "14115302 16 18342460339770800610", "15196674 1 18409450293195584269", "15342168 16 16806741765904302012", "15536298 74 18408606985046600692", "15775835 57 18187088407278893676", "18186145 218 17385999598226167926", "200 152 16773791472351543547", "20279233 1 16845575331207461998", "20369508 70 17489584554846675386", "20645476 183 18264213684573787846", "20645477 70 18411704279221716782", "212847 35 18342458131746420361", "2255824 54 18186518809217271042", "23402539 116 18131060498772693725", "23557571 272 17344058839012038306", "23559900 14 18342457032783334126", "3286 77 17775000163761345544", "474 4 17096374010950034620", "4990 188 17989489597751920575", "5104073 3 18335703866192315369", "537710 114 18411702114484268353", "633830 44 18113052744535608767", "69090 78 17988634199096172103", "7364860 26 18340488963062678756", "9981440 41 17613158885936803640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29293, 10, -2 }, { 89, 10, -1 }, { 178, 10, -2 }, { 94, 10, -2 }, { 264, 10, -2 }, { 1, 10, -1 }, { -17, 10, -2 }, { 78, 10, -2 }, { 156, 10, -2 }, { -89, 10, -2 }, { 36, 10, -2 }, { -96, 10, -2 }, { 26, 10, -2 }, { -24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 584869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1746, 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, 13, 5, 15, 12, 17, 9, 11, 7, 4, 14, 10, 16, 18, 8, 6, 3, 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 1.51", "10 -0.15", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.15", "15 0.28", "16 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.35", "20 0.15", "3 -0.55", "4 -0.55", "5 -0.7", "6 -0.52", "7 -0.52", "8 0.91", "9 0.08" } }, { 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 { 5, 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 { "5", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 9 10 11 12 13 14 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 1 } } }