PC-Compound ::= { id { id cid 66553420 }, 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, 34, 35, 36, 37, 38 }, element { o, o, n, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 21, 15, 22, 8, 10, 16, 6, 11, 6, 9, 10, 7, 8, 12, 13, 11, 17, 23, 18, 14, 24, 15, 25, 15, 26, 27, 28, 19, 29, 20, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -36261, 10, -4 }, { -46889, 10, -4 }, { -2001, 10, -4 }, { 15429, 10, -4 }, { 17362, 10, -4 }, { 8623, 10, -4 }, { -5894, 10, -4 }, { -10969, 10, -4 }, { 30839, 10, -4 }, { 11703, 10, -4 }, { 29091, 10, -4 }, { -14276, 10, -4 }, { -24949, 10, -4 }, { -28065, 10, -4 }, { -33381, 10, -4 }, { -7572, 10, -4 }, { 4333, 10, -3 }, { 40093, 10, -4 }, { 5442, 10, -3 }, { 52823, 10, -4 }, { -40074, 10, -4 }, { -53384, 10, -4 }, { 17684, 10, -4 }, { -10186, 10, -4 }, { -29587, 10, -4 }, { 311, 10, -4 }, { -13722, 10, -4 }, { -13578, 10, -4 }, { 44588, 10, -4 }, { 38942, 10, -4 }, { 64431, 10, -4 }, { 61624, 10, -4 }, { -46645, 10, -4 }, { -4553, 10, -3 }, { -31264, 10, -4 }, { -64086, 10, -4 }, { -51959, 10, -4 }, { -4959, 10, -3 } }, y { { -21826, 10, -4 }, { 3702, 10, -4 }, { 22603, 10, -4 }, { -14654, 10, -4 }, { 8407, 10, -4 }, { -3496, 10, -4 }, { -1626, 10, -4 }, { 11583, 10, -4 }, { 3282, 10, -4 }, { 20418, 10, -4 }, { -10659, 10, -4 }, { -12779, 10, -4 }, { 12989, 10, -4 }, { -10978, 10, -4 }, { 1847, 10, -4 }, { 36054, 10, -4 }, { 9135, 10, -4 }, { -19029, 10, -4 }, { 685, 10, -4 }, { -13251, 10, -4 }, { -28034, 10, -4 }, { 5626, 10, -4 }, { 29436, 10, -4 }, { -2281, 10, -3 }, { 22785, 10, -4 }, { 43652, 10, -4 }, { 38525, 10, -4 }, { 37031, 10, -4 }, { 19866, 10, -4 }, { -29779, 10, -4 }, { 4909, 10, -4 }, { -19602, 10, -4 }, { -36458, 10, -4 }, { -20988, 10, -4 }, { -31818, 10, -4 }, { 6898, 10, -4 }, { -3095, 10, -4 }, { 14626, 10, -4 } }, z { { -1543, 10, -4 }, { 649, 10, -4 }, { 1893, 10, -4 }, { -1318, 10, -4 }, { 569, 10, -4 }, { -346, 10, -4 }, { -83, 10, -4 }, { 1047, 10, -4 }, { 39, 10, -4 }, { 1607, 10, -4 }, { -1095, 10, -4 }, { -946, 10, -4 }, { 1261, 10, -4 }, { -7, 10, -2 }, { 397, 10, -4 }, { 3064, 10, -4 }, { 419, 10, -4 }, { -1872, 10, -4 }, { -367, 10, -4 }, { -15, 10, -2 }, { 10721, 10, -4 }, { -11897, 10, -4 }, { 2307, 10, -4 }, { -1813, 10, -4 }, { 2116, 10, -4 }, { 3637, 10, -4 }, { -5662, 10, -4 }, { 12177, 10, -4 }, { 1291, 10, -4 }, { -2749, 10, -4 }, { -102, 10, -4 }, { -2094, 10, -4 }, { 8396, 10, -4 }, { 17076, 10, -4 }, { 16002, 10, -4 }, { -10054, 10, -4 }, { -18357, 10, -4 }, { -1684, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03F7864C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 105856, 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 { 40818, 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 { "10319926 262 18125701411318901962", "10411042 1 18339082712938532003", "10616163 171 18341052909052977894", "10622 236 16910580859925132911", "10906281 52 18200327519799890317", "10967382 1 18411981351450351076", "11045515 52 18113618980071011900", "12011746 2 18341044138661019045", "12107183 9 17472133978242926778", "12236239 1 17748827397537248266", "12553582 1 18337943515765111115", "12788726 201 18265326214363385425", "13140716 1 18341057375592060721", "13540713 4 18118955035408598129", "13544653 18 18408610283354604506", "138480 1 15096774161068175320", "13862211 1 18341325613310629862", "14787075 74 18188494700189046546", "14790565 3 17764313838411068689", "15099037 51 18410006620578343717", "15196674 1 18410856598542512514", "15352361 1 18411701006044764514", "15927050 60 17405712957513600196", "16087824 20 18267023848213400245", "17492 89 18052253183515554855", "17980427 23 17203337710556867577", "19141452 34 18272653450314216231", "19591789 44 18339924925955114798", "200 152 17918268749416464629", "20510252 161 18128255588828903648", "21029758 11 18341889684535676769", "21236236 1 18199467671484261097", "21267235 1 18411991234407670918", "21279426 13 18194397784639644469", "21421861 104 17971754372243552490", "221490 88 18264211494309031403", "23402539 116 18343294872979962494", "23557571 272 18201160936528363140", "23559900 14 18411131463622843432", "26918003 58 18335417963262674610", "2871803 45 18336825295491759166", "3004659 81 18187362121581769278", "335352 9 18411418402283115085", "34934 24 18410286995758745639", "3545911 37 18409449180630256023", "3886686 26 17183595734725275682", "4214541 1 18411138004615032700", "4921388 177 16298677186779316499", "5104073 3 18413108368407608586", "5283173 99 18189044305284155261", "59755656 215 18337955571949801446", "9709674 26 18198629826390993502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 1092, 10, -2 }, { 292, 10, -2 }, { 74, 10, -2 }, { 263, 10, -2 }, { 1, 10, 0 }, { -2, 10, -2 }, { -455, 10, -2 }, { -121, 10, -2 }, { -162, 10, -2 }, { 58, 10, -2 }, { -55, 10, -2 }, { -1, 10, -1 }, { 77, 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 { 965091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2314, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.36", "10 -0.05", "11 0.18", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 0.37", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.63", "5 -0.01", "6 0.35", "7 0.09", "8 0.1", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 4 5 6 9 11 rings", "6 3 5 6 7 8 10 rings", "6 7 8 12 13 14 15 rings", "6 9 11 17 18 19 20 rings" } } }, count { heavy-atom 22, 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 } }