PC-Compounds ::= { { id { id cid 60210725 }, 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 { cl, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 4, 3, 20, 21, 4, 5, 6, 7, 13, 14, 15, 16, 17, 18, 19, 8, 9, 10, 22, 11, 23, 12, 24, 12, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 7, below 13, 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, 25, 26 }, conformers { { x { { 12723, 10, -4 }, { 33232, 10, -4 }, { 19722, 10, -4 }, { 9317, 10, -4 }, { 18156, 10, -4 }, { 19149, 10, -4 }, { -5296, 10, -4 }, { -1156, 10, -3 }, { -12452, 10, -4 }, { -24981, 10, -4 }, { -25872, 10, -4 }, { -32137, 10, -4 }, { 10628, 10, -4 }, { 18434, 10, -4 }, { 872, 10, -3 }, { 26183, 10, -4 }, { 20433, 10, -4 }, { 9599, 10, -4 }, { 27024, 10, -4 }, { 40273, 10, -4 }, { 3489, 10, -3 }, { -6261, 10, -4 }, { -7711, 10, -4 }, { -29842, 10, -4 }, { -31446, 10, -4 }, { -42582, 10, -4 } }, y { { 20694, 10, -4 }, { -748, 10, -4 }, { -3599, 10, -4 }, { 3156, 10, -4 }, { -18916, 10, -4 }, { 1336, 10, -4 }, { 1344, 10, -4 }, { 10581, 10, -4 }, { -9556, 10, -4 }, { 8916, 10, -4 }, { -11222, 10, -4 }, { -1986, 10, -4 }, { -1097, 10, -4 }, { -22891, 10, -4 }, { -22036, 10, -4 }, { -23813, 10, -4 }, { 12193, 10, -4 }, { -1225, 10, -4 }, { -3275, 10, -4 }, { -4877, 10, -4 }, { 9311, 10, -4 }, { 19023, 10, -4 }, { -16817, 10, -4 }, { 16065, 10, -4 }, { -1971, 10, -3 }, { -3292, 10, -4 } }, z { { 994, 10, -3 }, { 2986, 10, -4 }, { -2224, 10, -4 }, { 7288, 10, -4 }, { -208, 10, -3 }, { -16782, 10, -4 }, { 3564, 10, -4 }, { -4804, 10, -4 }, { 8513, 10, -4 }, { -8223, 10, -4 }, { 5095, 10, -4 }, { -3273, 10, -4 }, { 17329, 10, -4 }, { 8133, 10, -4 }, { -6678, 10, -4 }, { -7734, 10, -4 }, { -17468, 10, -4 }, { -2149, 10, -3 }, { -22869, 10, -4 }, { -3123, 10, -4 }, { 283, 10, -3 }, { -9112, 10, -4 }, { 15062, 10, -4 }, { -14797, 10, -4 }, { 895, 10, -3 }, { -5947, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE2500000001" }, { 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 { 278991, 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 { 20297, 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 17418370303264643856", "10465860 250 18337657638779140792", "12326174 3 17775287192162353240", "12423570 1 9067496176277232248", "12524768 44 18263354953487199385", "12716758 59 18187360983199093083", "12897270 3 18114476633410101382", "12932764 1 18341054098669040119", "15219456 202 18339353192550895897", "15775835 57 18343300374880716775", "16945 1 18342463650916266347", "20201158 50 18412260627414550635", "20279233 1 18412539916479682931", "20361792 2 17489032552295334828", "20645476 183 16443055115311144603", "20653085 51 17023479529422368317", "20711985 344 17341275683098324388", "21061003 4 18130796658937046712", "22445834 79 14045749179357925135", "22802520 49 18334577932231630209", "23402539 116 17895180104417904926", "23552423 10 17676770885799658019", "23559900 14 18264197025287079746", "2748010 2 17976826715545153019", "29004967 10 17988926656324941834", "3248919 1 17968099711393066751", "369184 2 17847059952548569563", "5084963 1 17894346653292659773", "81228 2 17627805119062356176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24384, 10, -2 }, { 469, 10, -2 }, { 168, 10, -2 }, { 118, 10, -2 }, { 89, 10, -2 }, { 2, 10, -1 }, { 28, 10, -2 }, { -73, 10, -2 }, { 58, 10, -2 }, { -53, 10, -2 }, { -34, 10, -2 }, { -28, 10, -2 }, { 18, 10, -2 }, { 69, 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 { 484933, 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 { 1455, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 12, 5, 11, 8, 2, 13, 9, 3, 4, 10, 6, 7 } } } } }, 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 { "17", "1 -0.29", "10 -0.15", "11 -0.15", "12 -0.15", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.27", "4 0.43", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 2, 10, 0 } }, { 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 2 cation", "1 2 donor", "3 3 5 6 hydrophobe", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }