PC-Compounds ::= { { id { id cid 54696205 }, 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 { cl, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19 }, aid2 { 17, 13, 16, 33, 6, 8, 13, 6, 7, 9, 10, 11, 8, 12, 14, 20, 21, 22, 23, 24, 25, 16, 26, 17, 27, 15, 18, 28, 16, 19, 18, 29, 30, 31, 32 }, order { single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 53575, 10, -4 }, { -13323, 10, -4 }, { -4374, 10, -3 }, { -5276, 10, -4 }, { 5223, 10, -4 }, { -791, 10, -3 }, { 15317, 10, -4 }, { 8661, 10, -4 }, { 6654, 10, -4 }, { 6653, 10, -4 }, { -20457, 10, -4 }, { 29169, 10, -4 }, { -1522, 10, -3 }, { 15717, 10, -4 }, { -29466, 10, -4 }, { -31458, 10, -4 }, { 36354, 10, -4 }, { 29684, 10, -4 }, { -40157, 10, -4 }, { 16455, 10, -4 }, { 5645, 10, -4 }, { -966, 10, -4 }, { 5642, 10, -4 }, { 16453, 10, -4 }, { -967, 10, -4 }, { -22383, 10, -4 }, { 3424, 10, -3 }, { 10865, 10, -4 }, { 35344, 10, -4 }, { -39311, 10, -4 }, { -50183, 10, -4 }, { -39317, 10, -4 }, { -42606, 10, -4 } }, y { { -4782, 10, -4 }, { -25849, 10, -4 }, { 11142, 10, -4 }, { -3963, 10, -4 }, { 17518, 10, -4 }, { 9679, 10, -4 }, { 6154, 10, -4 }, { -6223, 10, -4 }, { 26083, 10, -4 }, { 26105, 10, -4 }, { 14283, 10, -4 }, { 68, 10, -2 }, { -13696, 10, -4 }, { -18142, 10, -4 }, { -8411, 10, -4 }, { 494, 10, -3 }, { -5164, 10, -4 }, { -17515, 10, -4 }, { -18961, 10, -4 }, { 30977, 10, -4 }, { 20058, 10, -4 }, { 33952, 10, -4 }, { 20096, 10, -4 }, { 31, 10, -1 }, { 33976, 10, -4 }, { 24956, 10, -4 }, { 16398, 10, -4 }, { -27822, 10, -4 }, { -26805, 10, -4 }, { -25275, 10, -4 }, { -14566, 10, -4 }, { -25285, 10, -4 }, { 20793, 10, -4 } }, z { { 11, 10, -4 }, { 3, 10, -4 }, { 15, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { -12646, 10, -4 }, { 12619, 10, -4 }, { 6, 10, -4 }, { 7, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { 9, 10, -4 }, { 6, 10, -4 }, { 0, 10, 0 }, { -9, 10, -4 }, { -13058, 10, -4 }, { -21757, 10, -4 }, { -13011, 10, -4 }, { 2174, 10, -3 }, { 13025, 10, -4 }, { 1297, 10, -3 }, { 9, 10, -4 }, { 9, 10, -4 }, { -11, 10, -4 }, { -1, 10, -4 }, { -8913, 10, -4 }, { -1, 10, -3 }, { 8889, 10, -4 }, { 19, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342990D00000001" }, { 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 { 595687, 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 { 30615, 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 { "10967382 1 18338798892650987463", "11132069 177 18411976940935669674", "11578080 2 17388223893438841292", "11680986 33 18194398029093765585", "11806522 49 18339358668618152934", "12011746 2 18412540985762879789", "12035759 4 18117307850662420932", "12236239 1 17894912923999709830", "12403814 3 17676770872724754796", "13027679 85 18342735191491696768", "13132413 78 18411139138555217764", "13140716 1 18051133897515190611", "13583140 156 14476952368295054103", "14115302 16 18335430062275270556", "14790565 3 17979925912486129457", "15196674 1 18410855481655771782", "15375462 189 18259985937816108490", "15442244 35 18410575106333126707", "15536298 74 18270962448664787424", "16945 1 18338799021542119909", "17804303 29 18413390964033152992", "200 152 17988916773890173271", "20510252 161 18055914295094935320", "20511035 2 18198623439405066805", "20559304 39 18267025135863786181", "20588541 1 18411981321628212150", "21029758 11 18343577426083206433", "21029758 27 18260275156634560788", "21267235 1 18410302431607755694", "21501502 16 18338241595217289245", "221490 88 18191311674311700395", "22721475 48 18409171029815638711", "2297311 6 18272662216848804742", "2334 1 18410855425905846315", "23366157 5 17897722304609758252", "23402539 116 18411411796175170166", "23419403 2 15755896665825204115", "23463225 33 18408604742910063774", "23557571 272 18271817796081875294", "23559900 14 18342455959400316792", "2748010 2 18338233743753276151", "3071541 158 18334858346045743108", "3312278 4 18339925918108014288", "335352 9 18410855434580060437", "34934 24 18336540512889369531", "350125 39 18410017676019439681", "427121 178 15836805105292188313", "5104073 3 18411418440172728912", "537710 114 18410017602546170260", "7364860 26 18198059390019333784", "81228 2 18121799235154393858", "8809292 202 18334297607995275971", "9709674 26 18411706490861173494", "9981440 41 17254275042870725840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37616, 10, -2 }, { 746, 10, -2 }, { 279, 10, -2 }, { 78, 10, -2 }, { 197, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -29, 10, -1 }, { 0, 10, 0 }, { -54, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 46, 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 { 822271, 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 { 2094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, 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 { "22", "1 -0.18", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.15", "15 -0.12", "16 0.08", "17 0.18", "18 -0.15", "19 0.14", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "33 0.45", "4 -0.29", "5 0.28", "6 -0.03", "7 -0.14", "8 0.12" } }, { 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, -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 { "6", "1 2 acceptor", "1 3 donor", "3 5 9 10 hydrophobe", "5 4 5 6 7 8 rings", "6 4 6 11 13 15 16 rings", "6 7 8 12 14 17 18 rings" } } }, count { heavy-atom 19, 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 3 } } }