PC-Compounds ::= { { id { id cid 54078878 }, 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 }, element { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 17, 12, 7, 9, 23, 8, 10, 12, 30, 31, 8, 12, 22, 11, 10, 13, 14, 15, 16, 17, 24, 18, 19, 25, 20, 26, 18, 27, 21, 28, 21, 29, 32 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 22, 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, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -19447, 10, -4 }, { -54723, 10, -4 }, { 555, 10, -3 }, { -932, 10, -3 }, { -546, 10, -4 }, { 9691, 10, -4 }, { 4552, 10, -4 }, { 8322, 10, -4 }, { -18581, 10, -4 }, { -14192, 10, -4 }, { 22544, 10, -4 }, { 6654, 10, -4 }, { -32329, 10, -4 }, { -23558, 10, -4 }, { 30436, 10, -4 }, { 28233, 10, -4 }, { -41606, 10, -4 }, { -37218, 10, -4 }, { 44017, 10, -4 }, { 41814, 10, -4 }, { 49705, 10, -4 }, { 10745, 10, -4 }, { -12601, 10, -4 }, { -35911, 10, -4 }, { 26153, 10, -4 }, { 2221, 10, -3 }, { -44417, 10, -4 }, { 50158, 10, -4 }, { 46246, 10, -4 }, { 10408, 10, -4 }, { 11289, 10, -4 }, { 60279, 10, -4 } }, y { { -28458, 10, -4 }, { 1212, 10, -4 }, { 17852, 10, -4 }, { 15424, 10, -4 }, { -9929, 10, -4 }, { 35496, 10, -4 }, { 13935, 10, -4 }, { -677, 10, -4 }, { 5822, 10, -4 }, { -6702, 10, -4 }, { -4018, 10, -4 }, { 22385, 10, -4 }, { 8356, 10, -4 }, { -16426, 10, -4 }, { -1544, 10, -4 }, { -9669, 10, -4 }, { -1368, 10, -4 }, { -13752, 10, -4 }, { -4722, 10, -4 }, { -12845, 10, -4 }, { -10373, 10, -4 }, { 17852, 10, -4 }, { 24478, 10, -4 }, { 17988, 10, -4 }, { 2745, 10, -4 }, { -11615, 10, -4 }, { -21347, 10, -4 }, { -2821, 10, -4 }, { -17238, 10, -4 }, { 39016, 10, -4 }, { 42186, 10, -4 }, { -12851, 10, -4 } }, z { { 7471, 10, -4 }, { -2989, 10, -4 }, { 18856, 10, -4 }, { -864, 10, -3 }, { -119, 10, -4 }, { 4681, 10, -4 }, { -4678, 10, -4 }, { -2337, 10, -4 }, { -4981, 10, -4 }, { -504, 10, -4 }, { -2158, 10, -4 }, { 7491, 10, -4 }, { -5887, 10, -4 }, { 3214, 10, -4 }, { -1339, 10, -3 }, { 9255, 10, -4 }, { -2152, 10, -4 }, { 2436, 10, -4 }, { -1321, 10, -3 }, { 9436, 10, -4 }, { -1797, 10, -4 }, { -12826, 10, -4 }, { -11798, 10, -4 }, { -9445, 10, -4 }, { -2241, 10, -3 }, { 18092, 10, -4 }, { 5331, 10, -4 }, { -21964, 10, -4 }, { 18325, 10, -4 }, { -4811, 10, -4 }, { 1214, 10, -3 }, { -1657, 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 "03392D9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67532, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40627, 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 { "10465860 250 18411694362031063954", "10922049 32 8142085364434372064", "11680986 33 18266738176435540513", "12011746 2 18409163286559446535", "12236239 1 17385726867839951278", "12403814 3 17240484663386977453", "12553582 1 18410004429591381575", "12592029 89 9007064569215381260", "12633257 1 18270977811936943771", "12707595 3 18341335573487475878", "12714826 92 18335136458089239900", "12788726 201 18265338317829047520", "13134695 92 17418088853704822745", "13140716 1 18338238296898852787", "14115302 16 18114187440403553214", "14347329 18 16734645509093158221", "14790565 3 17834116342605972893", "15099037 51 18408603652278761479", "15342168 16 15553011490961319106", "15848700 24 18131066022095400596", "16752209 62 18262512576871300194", "16945 1 18335986371955947037", "17357779 13 17846490388213936024", "17804303 29 18408887360548554727", "1813 80 17918000455689552572", "18186145 218 13623534567066814214", "18222031 100 17988924474518582934", "200 152 17894916196395511286", "20510252 161 18196086647300238400", "20600515 1 18201450168089325252", "20691752 17 17387115658378590723", "21029758 11 18413669102010237221", "21033648 29 16773503379004342635", "21041028 32 18060700585059100041", "21267235 1 18186811252828461335", "21285901 2 17916595215119610548", "2297311 6 18342184315397921214", "23175994 123 18202568367003625089", "23366157 5 17970906897781203236", "23402539 116 18200304425174898215", "23419403 2 17844500302253902296", "23557571 272 18200316511924908550", "23559900 14 18338512048928181577", "238078 22 18338248115167379788", "2748010 2 18119244215065975607", "298252 57 9079106761600741236", "3004659 81 18040716918738620150", "314173 85 18130796633383552958", "335352 9 18408322177518043079", "3411729 13 18126838516189011400", "350125 39 18334577911337575237", "5104073 3 18339931540790106019", "5902787 121 18410291441134098178", "68521 5 18340489950335639588", "69090 78 10737298956311170604", "7364860 26 18126287673315548996", "7495541 125 18334861662113741411", "81228 2 17914632565658452520", "8863177 126 18043545017369682363", "9709674 26 18122058969196867855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39681, 10, -2 }, { 894, 10, -2 }, { 249, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { 154, 10, -2 }, { -12, 10, -2 }, { -434, 10, -2 }, { 137, 10, -2 }, { 32, 10, -2 }, { -93, 10, -2 }, { -89, 10, -2 }, { 23, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 878851, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 211, 10, 0 } } } } }, 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, 6, 5, 2, 8, 4, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.19", "10 0.18", "11 0.09", "12 0.57", "13 -0.15", "14 0.19", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.37", "32 0.15", "4 -0.87", "5 -0.63", "6 -0.8", "7 0.49", "8 0.3", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 11 15 16 19 20 21 rings", "6 4 5 7 8 9 10 rings", "6 9 10 13 14 17 18 rings" } } }, count { heavy-atom 21, 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 11 } } }