PC-Compounds ::= { { id { id cid 56692959 }, 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 }, element { s, o, o, o, n, n, 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, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17 }, aid2 { 10, 14, 8, 11, 12, 8, 12, 15, 11, 12, 19, 8, 9, 11, 10, 18, 13, 16, 20, 16, 17, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 9, rtop 18, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { -27315, 10, -4 }, { 20323, 10, -4 }, { -5476, 10, -4 }, { 40196, 10, -4 }, { 30667, 10, -4 }, { 17468, 10, -4 }, { 6492, 10, -4 }, { 19583, 10, -4 }, { -4716, 10, -4 }, { -18396, 10, -4 }, { 5276, 10, -4 }, { 30241, 10, -4 }, { -25601, 10, -4 }, { -40861, 10, -4 }, { 43738, 10, -4 }, { -38615, 10, -4 }, { -53003, 10, -4 }, { -4199, 10, -4 }, { 17077, 10, -4 }, { -21781, 10, -4 }, { 4359, 10, -3 }, { 45606, 10, -4 }, { 51801, 10, -4 }, { -45921, 10, -4 }, { -50792, 10, -4 }, { -57151, 10, -4 }, { -60786, 10, -4 } }, y { { -3572, 10, -4 }, { -24065, 10, -4 }, { 15749, 10, -4 }, { 18213, 10, -4 }, { -3156, 10, -4 }, { 16441, 10, -4 }, { -4833, 10, -4 }, { -11793, 10, -4 }, { -1218, 10, -3 }, { -6899, 10, -4 }, { 9905, 10, -4 }, { 10926, 10, -4 }, { -4068, 10, -4 }, { 1675, 10, -4 }, { -9534, 10, -4 }, { 898, 10, -4 }, { 6292, 10, -4 }, { -23035, 10, -4 }, { 26586, 10, -4 }, { -5471, 10, -4 }, { -16402, 10, -4 }, { -15364, 10, -4 }, { -2289, 10, -4 }, { 3746, 10, -4 }, { 14932, 10, -4 }, { -1666, 10, -4 }, { 9308, 10, -4 } }, z { { -12134, 10, -4 }, { -1032, 10, -4 }, { 2116, 10, -4 }, { -606, 10, -4 }, { -1166, 10, -4 }, { 69, 10, -3 }, { 513, 10, -4 }, { -638, 10, -4 }, { 968, 10, -4 }, { 2099, 10, -4 }, { 119, 10, -3 }, { -402, 10, -4 }, { 13494, 10, -4 }, { -3068, 10, -4 }, { -2386, 10, -4 }, { 10501, 10, -4 }, { -10139, 10, -4 }, { 509, 10, -4 }, { 1193, 10, -4 }, { 2353, 10, -3 }, { -10911, 10, -4 }, { 669, 10, -3 }, { -3744, 10, -4 }, { 17965, 10, -4 }, { -16495, 10, -4 }, { -16416, 10, -4 }, { -3048, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036110DF00000001" }, { 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 { 418514, 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 { 30447, 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 { "10980938 120 18411982476853277354", "11401426 45 18343577451873855826", "11471102 20 18411136943890050884", "11543360 7 15482395364640238944", "12236239 1 17704071790009102007", "124424 183 18259705588358160427", "12654215 9 18334856121532011556", "13140716 1 18338796840242351738", "13675066 3 18041285460074296545", "13760787 5 18272376368925389121", "14251717 144 18343018882771479558", "14993402 34 17775002397175858015", "15196674 1 18410575123323195747", "15219456 202 18186803603712772579", "15375358 24 18187081767274966361", "15536298 74 18272936033365920520", "15653759 3 17240485835934154353", "16945 1 18411421704701476234", "17834072 33 18272365408490746271", "18186145 218 18040715878786445554", "200 152 18059851744975712777", "20279233 1 18040719168958241179", "20612939 158 18411703192642184284", "20645477 56 17749109968237015167", "20645477 70 18413107242836188502", "21267235 1 18341905064481137423", "221357 26 18337659820871005725", "231179 274 17968088737762181397", "23402539 116 15410611450693219585", "23402655 69 18343016692670390165", "23557571 272 16950286174317212359", "23559900 14 17240486862373861538", "25 1 18335978748346811478", "2748010 2 17980478958597763974", "296302 2 18334296504172557549", "29717793 49 17489588931122996621", "4072396 5 18335966607138910842", "474 4 18339642359871997336", "5104073 3 18410013272939490443", "633830 44 17748821955513016967", "77492 1 17632579331862664475", "8272917 22 18270966739337317775", "9981440 41 16979529042993476016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32613, 10, -2 }, { 912, 10, -2 }, { 172, 10, -2 }, { 97, 10, -2 }, { 29, 10, -1 }, { 2, 10, -2 }, { -4, 10, -2 }, { 133, 10, -2 }, { 149, 10, -2 }, { -188, 10, -2 }, { 2, 10, -2 }, { 119, 10, -2 }, { -5, 10, -2 }, { 31, 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 { 685567, 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 { 1849, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, 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 { "21", "1 -0.08", "10 -0.01", "11 0.62", "12 0.69", "13 -0.15", "14 -0.14", "15 0.3", "16 -0.15", "17 0.18", "18 0.15", "19 0.37", "2 -0.57", "20 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 -0.11" } }, { 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 { 14, 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 acceptor", "1 4 acceptor", "1 6 donor", "5 1 10 13 14 16 rings", "6 5 6 7 8 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }