PC-Compounds ::= { { id { id cid 10420351 }, 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 }, element { f, f, f, n, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 14, 14, 14, 5, 22, 23, 6, 7, 15, 8, 16, 17, 9, 18, 19, 9, 10, 11, 12, 20, 13, 21, 13, 14, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 15, parity any, type tetrahedral } }, 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 }, conformers { { x { { -31423, 10, -4 }, { -36459, 10, -4 }, { -31444, 10, -4 }, { 45826, 10, -4 }, { 3266, 10, -3 }, { 21815, 10, -4 }, { 2798, 10, -3 }, { 961, 10, -3 }, { 13108, 10, -4 }, { -3658, 10, -4 }, { 3409, 10, -4 }, { -13509, 10, -4 }, { -10001, 10, -4 }, { -27914, 10, -4 }, { 33073, 10, -4 }, { 2339, 10, -3 }, { 21168, 10, -4 }, { 31573, 10, -4 }, { 31025, 10, -4 }, { -6297, 10, -4 }, { 6095, 10, -4 }, { 45647, 10, -4 }, { 52493, 10, -4 }, { -17664, 10, -4 } }, y { { 10191, 10, -4 }, { -7823, 10, -4 }, { 1039, 10, -3 }, { 6972, 10, -4 }, { 3605, 10, -4 }, { 13525, 10, -4 }, { -1037, 10, -3 }, { 4868, 10, -4 }, { -8691, 10, -4 }, { 8822, 10, -4 }, { -18571, 10, -4 }, { -1075, 10, -4 }, { -1467, 10, -3 }, { 2827, 10, -4 }, { 3792, 10, -4 }, { 16912, 10, -4 }, { 22164, 10, -4 }, { -18175, 10, -4 }, { -12677, 10, -4 }, { 19348, 10, -4 }, { -29079, 10, -4 }, { 6994, 10, -4 }, { -265, 10, -4 }, { -2238, 10, -3 } }, z { { -10873, 10, -4 }, { 218, 10, -4 }, { 10872, 10, -4 }, { -1428, 10, -4 }, { 3745, 10, -4 }, { -913, 10, -4 }, { -782, 10, -4 }, { -293, 10, -4 }, { -223, 10, -4 }, { -263, 10, -4 }, { -125, 10, -4 }, { -34, 10, -4 }, { 33, 10, -4 }, { 65, 10, -4 }, { 14728, 10, -4 }, { -11216, 10, -4 }, { 577, 10, -3 }, { 5993, 10, -4 }, { -11054, 10, -4 }, { -43, 10, -3 }, { -186, 10, -4 }, { -1162, 10, -3 }, { 1238, 10, -4 }, { 151, 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 "009F007F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 242657, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20381, 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 { "10219947 1 18261111855066207228", "10608611 8 18408599270874049188", "10980938 120 18335981991427038554", "11132069 177 18411410726859896280", "11471102 20 18410851023458606716", "11543360 7 15697707212059262568", "12346645 44 18342742883788186304", "12491281 212 18272378559105496275", "12932764 1 17967817094034300011", "13380535 76 18411701010693607942", "14144814 61 18412544292935241728", "14325111 11 18411418410092139123", "14897335 6 18412539933817866166", "14993402 34 18409447007439984436", "15219456 202 18187925019605173533", "15309172 13 18409171004067051011", "15536298 74 18272653411780946718", "15775835 57 18411983563390163522", "16945 1 18338234851786338030", "17844478 74 17967538947704671149", "18186145 218 18342181024851371116", "193761 8 17690279734592205766", "200 152 18201710778621119471", "20645477 70 18267013973244212943", "21501502 16 18193556907325799998", "21524375 3 18410292553240821790", "23235685 24 18411975871399122512", "23402539 116 18060412534344436557", "23402655 69 18341881958221593765", "23463225 33 18335136479848925746", "23559900 14 18201162152848146012", "25 1 18412545383936062518", "2748010 2 18339085998477568302", "4990 188 17917723387617890910", "5104073 3 18411136918072924682", "528886 8 18411412934357093946", "53812653 166 18341891922397793296", "63268167 104 18412543180480650843", "6333449 129 18341330088661342406", "69090 78 18271239520909844031", "7364860 26 18270400460863583942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 26131, 10, -2 }, { 638, 10, -2 }, { 158, 10, -2 }, { 72, 10, -2 }, { 59, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { -175, 10, -2 }, { -4, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -3, 10, -1 }, { -12, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 565245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1462, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 1.16", "2 -0.34", "20 0.15", "21 0.15", "22 0.36", "23 0.36", "24 0.15", "3 -0.34", "4 -0.99", "5 0.27", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 16, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 4 cation", "1 4 donor", "5 5 6 7 8 9 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }