PC-Compounds ::= { { id { id cid 15524432 }, 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 }, element { o, o, o, n, n, c, c, c, c, c, 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, 9, 9, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17 }, aid2 { 13, 14, 18, 13, 18, 28, 14, 18, 29, 7, 8, 19, 20, 9, 21, 22, 11, 12, 10, 23, 13, 14, 15, 24, 16, 25, 17, 26, 17, 27, 30 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -9124, 10, -4 }, { -3044, 10, -3 }, { -54992, 10, -4 }, { -32048, 10, -4 }, { -42556, 10, -4 }, { 18608, 10, -4 }, { 6471, 10, -4 }, { 31789, 10, -4 }, { -6571, 10, -4 }, { -1855, 10, -3 }, { 37161, 10, -4 }, { 38295, 10, -4 }, { -19128, 10, -4 }, { -30767, 10, -4 }, { 49347, 10, -4 }, { 50479, 10, -4 }, { 56005, 10, -4 }, { -4398, 10, -3 }, { 17819, 10, -4 }, { 18579, 10, -4 }, { 7173, 10, -4 }, { 7287, 10, -4 }, { -5961, 10, -4 }, { 3204, 10, -3 }, { 34061, 10, -4 }, { 53646, 10, -4 }, { 55662, 10, -4 }, { -32911, 10, -4 }, { -51168, 10, -4 }, { 65491, 10, -4 } }, y { { -17416, 10, -4 }, { 25228, 10, -4 }, { -13732, 10, -4 }, { -15381, 10, -4 }, { 5643, 10, -4 }, { 12472, 10, -4 }, { 3136, 10, -4 }, { 5135, 10, -4 }, { 10524, 10, -4 }, { 4524, 10, -4 }, { 1543, 10, -4 }, { 2122, 10, -4 }, { -10323, 10, -4 }, { 12962, 10, -4 }, { -5233, 10, -4 }, { -4656, 10, -4 }, { -8333, 10, -4 }, { -8214, 10, -4 }, { 18903, 10, -4 }, { 19366, 10, -4 }, { -2487, 10, -4 }, { -3761, 10, -4 }, { 21383, 10, -4 }, { 3893, 10, -4 }, { 4927, 10, -4 }, { -8103, 10, -4 }, { -7075, 10, -4 }, { -25506, 10, -4 }, { 11021, 10, -4 }, { -13612, 10, -4 } }, z { { -1162, 10, -4 }, { 644, 10, -4 }, { 642, 10, -4 }, { -277, 10, -4 }, { 615, 10, -4 }, { -488, 10, -4 }, { -1285, 10, -4 }, { -44, 10, -4 }, { -621, 10, -4 }, { -306, 10, -4 }, { 12219, 10, -4 }, { -11906, 10, -4 }, { -635, 10, -4 }, { 351, 10, -4 }, { 1263, 10, -3 }, { -11496, 10, -4 }, { 773, 10, -4 }, { 344, 10, -4 }, { 8387, 10, -4 }, { -9041, 10, -4 }, { -10677, 10, -4 }, { 7206, 10, -4 }, { -462, 10, -4 }, { 21506, 10, -4 }, { -21508, 10, -4 }, { 22182, 10, -4 }, { -20729, 10, -4 }, { -481, 10, -4 }, { 1069, 10, -4 }, { 1091, 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 "00ECE25000000001" }, { 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 { 464452, 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 { 35562, 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 { "10912923 1 17968099698840811992", "11128504 68 17095528409293373564", "12107183 9 17612301957886894088", "12236239 1 17822010904435486092", "12346177 29 18272359880440464524", "13167823 11 18259984873033230416", "13288520 33 18410294727005612797", "13675066 3 17847056684163022228", "13760787 5 16732988604793380924", "13862211 1 18339640152955308287", "14386348 63 17918278641016343270", "15042514 8 18267867366688791215", "17804303 29 18412263960457001769", "17834072 33 17967535683634988748", "17844677 252 18341898493650887608", "1813 80 17313388894500714678", "19489759 90 18343017770459222425", "1986462 14 18410012121830368460", "20279233 1 17561083601235652724", "20281475 54 18114176402849292056", "21033648 29 16916490472450271032", "21065201 7 18341046329183945688", "21267235 1 18408892849131806051", "22646028 1 18186518804515900732", "2297311 6 18343311365633331885", "23175994 123 17275105028623258489", "23402539 116 18342450452961963333", "23557571 272 18201451250151993869", "23559900 14 18341888640663594608", "239999 70 18273497880209059542", "3004659 81 18260833696437141654", "351380 3 18187081763069890762", "4214541 1 18410856533975929084", "4340502 62 14835856113970608695", "465052 167 18261962941374947526", "5104073 3 18340772627734395353", "559249 180 18261949648503647674", "573450 72 18333726892867460520", "5924683 9 16916210208701914647", "59755656 215 18411418376318203879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34286, 10, -2 }, { 1314, 10, -2 }, { 167, 10, -2 }, { 94, 10, -2 }, { 335, 10, -2 }, { 29, 10, -2 }, { 3, 10, -2 }, { -379, 10, -2 }, { 34, 10, -2 }, { -21, 10, -1 }, { 1, 10, -2 }, { 153, 10, -2 }, { -5, 10, -2 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72923, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1876, 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, 9, 3, 14, 8, 7, 12, 11, 4, 2, 5, 10, 6 } } } } }, 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 { "26", "1 -0.57", "10 0.03", "11 -0.15", "12 -0.15", "13 0.62", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.69", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.37", "3 -0.57", "30 0.15", "4 -0.49", "5 -0.49", "6 0.14", "7 0.14", "8 -0.14", "9 -0.29" } }, { 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 { 34, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 10 13 14 18 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }