PC-Compounds ::= { { id { id cid 2294 }, 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, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 10, 13, 9, 13, 24, 10, 13, 25, 7, 8, 9, 10, 11, 14, 15, 12, 16, 17, 18, 19, 20, 21, 22, 23 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1847, 10, -4 }, { 8166, 10, -4 }, { -33684, 10, -4 }, { -15745, 10, -4 }, { -12588, 10, -4 }, { 7098, 10, -4 }, { 20263, 10, -4 }, { 9957, 10, -4 }, { -2235, 10, -4 }, { 1214, 10, -4 }, { 17759, 10, -4 }, { 19459, 10, -4 }, { -21508, 10, -4 }, { 27193, 10, -4 }, { 25461, 10, -4 }, { 666, 10, -4 }, { 1425, 10, -3 }, { 12649, 10, -4 }, { 11951, 10, -4 }, { 27341, 10, -4 }, { 15391, 10, -4 }, { 29274, 10, -4 }, { 21304, 10, -4 }, { -22164, 10, -4 }, { -1668, 10, -3 } }, y { { -24624, 10, -4 }, { 18627, 10, -4 }, { 3899, 10, -4 }, { -10012, 10, -4 }, { 11595, 10, -4 }, { -1166, 10, -4 }, { -5668, 10, -4 }, { 4046, 10, -4 }, { -13147, 10, -4 }, { 10462, 10, -4 }, { -11857, 10, -4 }, { 15821, 10, -4 }, { 2023, 10, -4 }, { 2666, 10, -4 }, { -12969, 10, -4 }, { 7133, 10, -4 }, { -3916, 10, -4 }, { -5004, 10, -4 }, { -21104, 10, -4 }, { -14441, 10, -4 }, { 2455, 10, -3 }, { 13399, 10, -4 }, { 19077, 10, -4 }, { -1755, 10, -3 }, { 19984, 10, -4 } }, z { { -5216, 10, -4 }, { 11944, 10, -4 }, { 224, 10, -4 }, { -3411, 10, -4 }, { 5155, 10, -4 }, { -2024, 10, -4 }, { 4475, 10, -4 }, { -16221, 10, -4 }, { -346, 10, -3 }, { 5904, 10, -4 }, { 18043, 10, -4 }, { -15887, 10, -4 }, { 473, 10, -4 }, { 6035, 10, -4 }, { -1856, 10, -4 }, { -21186, 10, -4 }, { -22438, 10, -4 }, { 24874, 10, -4 }, { 17533, 10, -4 }, { 22691, 10, -4 }, { -10728, 10, -4 }, { -11752, 10, -4 }, { -262, 10, -2 }, { -5704, 10, -4 }, { 9175, 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 "000008F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 339658, 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 { 40636, 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 { "10702982 57 17606698077811339724", "12326174 3 17460907027713982582", "12423570 1 7849402129161528452", "12716758 59 18054530241925724540", "13024252 1 14060945336608516770", "137420 1 11477455188651998196", "14713566 1 18195553534737810860", "14993402 34 18188500068734941814", "16945 1 18126824041584201291", "20511035 2 18334848467784466603", "20653085 51 17464007852462934380", "21040471 1 18268711795359236015", "22344851 12 12154389154387654162", "23419403 2 17468145095448114736", "23559900 14 18057905713276319908", "241688 4 17254852866279425403", "2748010 2 18056475286637851029", "430814 3 17678185003523058924", "4369600 1 18059310802165924789", "5084963 1 18041548217863222919", "528862 383 18040716978261033106" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23996, 10, -2 }, { 305, 10, -2 }, { 197, 10, -2 }, { 147, 10, -2 }, { 234, 10, -2 }, { 34, 10, -2 }, { 12, 10, -2 }, { -4, 10, -1 }, { 15, 10, -2 }, { -91, 10, -2 }, { -18, 10, -2 }, { -8, 10, -1 }, { -16, 10, -2 }, { -85, 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 { 493384, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1361, 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, 2, 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 { "11", "1 -0.57", "10 0.57", "13 0.69", "2 -0.57", "24 0.37", "25 0.37", "3 -0.57", "4 -0.49", "5 -0.49", "6 0.12", "9 0.57" } }, { 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 { 26, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 9 10 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 5 } } }