PC-Compounds ::= { { id { id cid 7095 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 2, 3, 5, 4, 6, 7, 13, 8, 14, 9, 15, 10, 16, 11, 17, 12, 18, 11, 19, 12, 20, 21, 22 }, order { single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 7234, 10, -4 }, { -7234, 10, -4 }, { 14206, 10, -4 }, { -14206, 10, -4 }, { 14211, 10, -4 }, { -1421, 10, -3 }, { 28155, 10, -4 }, { -28154, 10, -4 }, { 28159, 10, -4 }, { -28159, 10, -4 }, { 35131, 10, -4 }, { -35132, 10, -4 }, { 8924, 10, -4 }, { -8923, 10, -4 }, { 8931, 10, -4 }, { -8931, 10, -4 }, { 33585, 10, -4 }, { -33584, 10, -4 }, { 33593, 10, -4 }, { -33593, 10, -4 }, { 45992, 10, -4 }, { -45992, 10, -4 } }, y { { -2, 10, -4 }, { 3, 10, -4 }, { 7348, 10, -4 }, { -9586, 10, -4 }, { -735, 10, -3 }, { 9588, 10, -4 }, { 7351, 10, -4 }, { -9588, 10, -4 }, { -7348, 10, -4 }, { 9586, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 13132, 10, -4 }, { -1713, 10, -3 }, { -13134, 10, -4 }, { 17134, 10, -4 }, { 13074, 10, -4 }, { -17054, 10, -4 }, { -13069, 10, -4 }, { 17049, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 } }, z { { -1, 10, -4 }, { -1, 10, -4 }, { 9586, 10, -4 }, { 7349, 10, -4 }, { -9588, 10, -4 }, { -735, 10, -3 }, { 9588, 10, -4 }, { 735, 10, -3 }, { -9586, 10, -4 }, { -7349, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1713, 10, -3 }, { 13131, 10, -4 }, { -17133, 10, -4 }, { -13134, 10, -4 }, { 17051, 10, -4 }, { 13072, 10, -4 }, { -17051, 10, -4 }, { -1307, 10, -3 }, { 2, 10, -4 }, { 2, 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 "00001BB700000001" }, { 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 { 38256, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 10149, 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 13118001097920812762", "10608611 8 18412820287418047288", "10857977 72 18261110807168007533", "11031198 65 12179852692830844418", "11471102 20 12829204481854978166", "124424 183 18339070515304822778", "12932764 1 16153425056013433573", "13296908 3 18413673512725274919", "13538477 17 16588027947872840099", "13581323 91 17676202481021194027", "14144814 61 16081087073604382536", "14993402 34 16153427250736635167", "15219456 202 18343020003731355648", "15279307 12 16153425056029336323", "15669948 3 17603589672361182763", "15775835 57 16153430532112586245", "16945 1 17894911828239509505", "17844478 74 18343308067224990585", "18175812 5 18413107290006637845", "18186145 218 14201400482224288026", "190213 19 16081087082189048970", "19049666 15 18196936573777391452", "19422 9 16081370747609656346", "200 152 14201395019162953211", "20201158 50 18272090478506130686", "20279233 1 18413106160435669438", "20645464 45 18411133645492259227", "20645477 70 12685355375276618161", "20715346 28 18341612645937942283", "21639500 275 13623823790001250022", "23402539 116 18260534624288446349", "23559900 14 18261109626532198494", "3248919 1 16008466533929093425", "369184 2 13479133493109123717", "474 4 15287068266727619620", "57812782 119 18413384336882622086", "6333449 129 18335136492833976503", "69090 78 18201432606221396103", "77492 1 16081088177405689858", "8030462 33 16298107600668613161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24695, 10, -2 }, { 608, 10, -2 }, { 11, 10, -1 }, { 11, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 62, 10, -2 }, { 0, 10, 0 }, { -62, 10, -2 }, { 0, 10, 0 }, { -82, 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 { 53667, 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 { 1259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "20", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "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 { 1, 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 { "2", "6 1 3 5 7 9 11 rings", "6 2 4 6 8 10 12 rings" } } }, count { heavy-atom 12, 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 1 } } }