PC-Compounds ::= { { id { id cid 5999536 }, 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 { f, f, f, o, n, n, n, c, c, c, c, 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, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23 }, aid2 { 19, 19, 19, 15, 6, 10, 26, 9, 11, 23, 9, 11, 14, 13, 12, 16, 15, 17, 19, 18, 24, 22, 25, 18, 20, 27, 21, 28, 29, 21, 30, 31, 23, 32, 33 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 9, rtop 13, rbottom 8, parity opposite, type planar } }, 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 { { 46993, 10, -4 }, { 26573, 10, -4 }, { 30443, 10, -4 }, { -43292, 10, -4 }, { 10161, 10, -4 }, { -1301, 10, -4 }, { -49205, 10, -4 }, { -2564, 10, -3 }, { -11777, 10, -4 }, { 22178, 10, -4 }, { -36252, 10, -4 }, { 34174, 10, -4 }, { -9801, 10, -4 }, { -28553, 10, -4 }, { -33971, 10, -4 }, { 22175, 10, -4 }, { 4602, 10, -3 }, { -20036, 10, -4 }, { 34548, 10, -4 }, { 34021, 10, -4 }, { 45945, 10, -4 }, { -41774, 10, -4 }, { -51629, 10, -4 }, { -75, 10, -4 }, { -20694, 10, -4 }, { 11103, 10, -4 }, { 13096, 10, -4 }, { 55421, 10, -4 }, { -18384, 10, -4 }, { 33967, 10, -4 }, { 55168, 10, -4 }, { -44279, 10, -4 }, { -62074, 10, -4 } }, y { { 20181, 10, -4 }, { 22221, 10, -4 }, { 17372, 10, -4 }, { 24366, 10, -4 }, { -795, 10, -4 }, { -7795, 10, -4 }, { -1187, 10, -4 }, { -5712, 10, -4 }, { -646, 10, -4 }, { -7085, 10, -4 }, { 2712, 10, -4 }, { 89, 10, -4 }, { 13698, 10, -4 }, { -19044, 10, -4 }, { 16887, 10, -4 }, { -20744, 10, -4 }, { -6319, 10, -4 }, { 21765, 10, -4 }, { 14684, 10, -4 }, { -27151, 10, -4 }, { -19939, 10, -4 }, { -2339, 10, -3 }, { -14168, 10, -4 }, { 18416, 10, -4 }, { -26142, 10, -4 }, { 7739, 10, -4 }, { -26708, 10, -4 }, { -9, 10, -2 }, { 32196, 10, -4 }, { -37756, 10, -4 }, { -24931, 10, -4 }, { -33702, 10, -4 }, { -17088, 10, -4 } }, z { { 1874, 10, -4 }, { -5146, 10, -4 }, { 15696, 10, -4 }, { -6979, 10, -4 }, { 4053, 10, -4 }, { 4639, 10, -4 }, { -1448, 10, -4 }, { 185, 10, -3 }, { 1951, 10, -4 }, { 441, 10, -4 }, { -1152, 10, -4 }, { -201, 10, -4 }, { -1281, 10, -4 }, { 4742, 10, -4 }, { -4307, 10, -4 }, { -2589, 10, -4 }, { -3831, 10, -4 }, { -4162, 10, -4 }, { 2971, 10, -4 }, { -6218, 10, -4 }, { -684, 10, -3 }, { 4529, 10, -4 }, { 1409, 10, -4 }, { -1879, 10, -4 }, { 7166, 10, -4 }, { 9464, 10, -4 }, { -2227, 10, -4 }, { -438, 10, -3 }, { -6636, 10, -4 }, { -8563, 10, -4 }, { -9667, 10, -4 }, { 6742, 10, -4 }, { 1116, 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 "005B8BB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 763304, 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 { 35556, 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 { "10498660 4 18114737144873187645", "10616163 171 18410576158785341287", "11405975 8 18339924805495265523", "11552529 35 17774439507616183983", "12403259 226 18410291368098737060", "12730499 353 18270969076041736640", "12916754 54 18342182141521964035", "13224815 77 18407758153136995139", "13583140 156 18059565936161151581", "14341114 176 18411989035146882652", "14866123 147 17334220022477807320", "15196674 1 18409729551631696452", "15536298 74 18410293613991911068", "15961568 22 17822856506356151684", "17349148 13 16515405179072646139", "17492 89 18410013225684923310", "17844677 252 18411427189184705187", "1813 80 17240483641348343309", "200 152 17917709067553568314", "20645477 56 18261114003040498181", "20645477 70 17989212533996870774", "20681677 76 18411698772730400934", "21065198 57 18338517439138388527", "21065201 7 18187079533696910699", "21267235 1 18335994111940941795", "21709351 56 18411979148591304990", "221357 26 18412826854448974919", "221490 88 18411706469697176986", "22393880 68 18262235517221586358", "23557571 272 18334860523731039213", "23559900 14 18339074895939349488", "239999 70 18343308063473829590", "312423 11 17988659462198932010", "350125 39 18412548725821610422", "3545911 37 18410294700671546892", "4214541 1 18337955588907656439", "4280585 95 17332815946330715126", "5104073 3 18411418388606786497", "5281201 14 18411422795464758062", "5283173 99 18260538992829621965", "59755656 215 18340492257318185374", "6823239 73 18411418376323192666", "77779 3 18411139117006385071", "9709674 26 18335706061010546435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4307, 10, -1 }, { 118, 10, -1 }, { 306, 10, -2 }, { 8, 10, -1 }, { 46, 10, -2 }, { 18, 10, -2 }, { -9, 10, -2 }, { -201, 10, -2 }, { 9, 10, -1 }, { -27, 10, -2 }, { 23, 10, -2 }, { -26, 10, -2 }, { 11, 10, -2 }, { 178, 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 { 952565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2304, 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, 10, 7, 2, 8, 3, 4, 9, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.34", "10 0.1", "11 0.4", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.47", "16 -0.15", "17 -0.15", "18 -0.14", "19 1.16", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.16", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.46", "6 -0.49", "7 -0.62", "8 0.09", "9 0.35" } }, { 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 { 3, 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 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 10 12 16 17 20 21 rings", "6 7 8 11 14 22 23 rings", "6 8 9 11 13 15 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }