PC-Compounds ::= { { id { id cid 71374512 }, 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 { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 5, 22, 11, 14, 8, 23, 7, 7, 8, 15, 7, 9, 10, 16, 17, 12, 18, 13, 19, 12, 13, 20, 21, 24, 25, 26 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 8, below 15, 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 { { 3926, 10, -3 }, { -38764, 10, -4 }, { 30245, 10, -4 }, { 1939, 10, -3 }, { 26386, 10, -4 }, { 1571, 10, -4 }, { 15704, 10, -4 }, { 26772, 10, -4 }, { -3292, 10, -4 }, { -7123, 10, -4 }, { -25538, 10, -4 }, { -16845, 10, -4 }, { -20677, 10, -4 }, { -47088, 10, -4 }, { 24556, 10, -4 }, { 34432, 10, -4 }, { 17152, 10, -4 }, { 3151, 10, -4 }, { -3504, 10, -4 }, { -20583, 10, -4 }, { -26867, 10, -4 }, { 41396, 10, -4 }, { 30432, 10, -4 }, { -57271, 10, -4 }, { -44206, 10, -4 }, { -47386, 10, -4 } }, y { { 1813, 10, -4 }, { -61, 10, -2 }, { -7287, 10, -4 }, { 18744, 10, -4 }, { -4156, 10, -4 }, { 35, 10, -2 }, { 6853, 10, -4 }, { -13935, 10, -4 }, { -7643, 10, -4 }, { 11417, 10, -4 }, { -2951, 10, -4 }, { -10869, 10, -4 }, { 8192, 10, -4 }, { 2421, 10, -4 }, { -9369, 10, -4 }, { -21553, 10, -4 }, { -18927, 10, -4 }, { -13956, 10, -4 }, { 20107, 10, -4 }, { -19544, 10, -4 }, { 14759, 10, -4 }, { 5925, 10, -4 }, { -14032, 10, -4 }, { -1556, 10, -4 }, { 2235, 10, -4 }, { 12596, 10, -4 } }, z { { 6506, 10, -4 }, { 843, 10, -4 }, { -18442, 10, -4 }, { 2632, 10, -4 }, { 5363, 10, -4 }, { 2822, 10, -4 }, { 3504, 10, -4 }, { -6335, 10, -4 }, { 9662, 10, -4 }, { -4682, 10, -4 }, { 1491, 10, -4 }, { 8997, 10, -4 }, { -5349, 10, -4 }, { -7011, 10, -4 }, { 14796, 10, -4 }, { -4534, 10, -4 }, { -7799, 10, -4 }, { 15698, 10, -4 }, { -10118, 10, -4 }, { 14366, 10, -4 }, { -11366, 10, -4 }, { -2046, 10, -4 }, { -25444, 10, -4 }, { -6406, 10, -4 }, { -17577, 10, -4 }, { -2967, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044116B000000001" }, { 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 { 408456, 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 { 35539, 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 { "12032990 46 18187086182865415131", "12251169 10 12391503157844506918", "13296908 3 17988363659285116260", "14115302 16 17313106349919053762", "14251717 144 18059855068953670838", "14252887 29 18131072632118777258", "14350558 41 17132116835786677110", "14911166 2 18113614582292830531", "14993402 34 16587748620327068863", "15219456 202 18263643025196170704", "15375358 24 18410006663142862322", "16945 1 18261118451998772123", "18186145 218 18334010588748379969", "18522853 295 18040716960996787651", "19026448 5 17275107254075330113", "200 152 17846212263242741779", "20201158 50 18410855460386852226", "20279233 1 18410294709440875162", "20523700 14 17676494955514950058", "20645476 183 16298677160672051779", "20645477 70 18201718461758663751", "20871999 31 18190192208392364092", "22485316 2 17060330834359029023", "23048698 100 16057161709353370018", "23402539 116 18261376871570010103", "23402655 69 18410283697397890349", "23557571 272 18041275474829552892", "23559900 14 18186519917392309610", "2748010 2 17970636409398991867", "474 4 15983674836515346578", "4990 188 18409443687810144183", "57812782 119 18412541015996429579", "581208 293 18131911580912859214", "69090 78 18340758325783254263", "7364860 26 18265898140978302988", "81228 2 18264216811510803152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 26464, 10, -2 }, { 711, 10, -2 }, { 135, 10, -2 }, { 108, 10, -2 }, { 315, 10, -2 }, { 2, 10, -1 }, { 38, 10, -2 }, { -61, 10, -2 }, { 157, 10, -2 }, { -28, 10, -2 }, { -9, 10, -2 }, { -74, 10, -2 }, { -19, 10, -2 }, { 75, 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 { 544902, 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 { 1525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 5, 36, 31, 24, 30, 12, 45, 27, 8, 47, 2, 39, 29, 26, 32, 14, 22, 38, 42, 25, 44, 18, 33, 9, 28, 6, 10, 41, 11, 46, 21, 43, 20, 7, 23, 37, 35, 4, 16, 13, 17, 34, 19, 3, 15 } } } } }, 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", "1 -0.68", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.4", "23 0.4", "3 -0.68", "4 -0.57", "5 0.34", "6 0.09", "7 0.42", "8 0.28", "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 { 4, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 14, 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 5 } } }