PC-Compound ::= { id { id cid 5663297 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, o, o, n, n, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 13, 12, 21, 29, 14, 27, 28, 27, 10, 12, 13, 13, 14, 34, 15, 18, 35, 16, 17, 12, 14, 15, 31, 19, 32, 20, 33, 22, 23, 21, 36, 21, 37, 25, 38, 26, 39, 25, 26, 27, 40, 41, 30, 42, 43, 44, 45, 46, 47, 48, 49 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 14, right 15, rtop 9, rbottom 31, parity same, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 53307, 10, -4 }, { 12665, 10, -4 }, { 64661, 10, -4 }, { 7217, 10, -4 }, { -70552, 10, -4 }, { -75652, 10, -4 }, { 31506, 10, -4 }, { 2807, 10, -3 }, { -11312, 10, -4 }, { 40089, 10, -4 }, { 8937, 10, -4 }, { 17633, 10, -4 }, { 37127, 10, -4 }, { 14284, 10, -4 }, { -4378, 10, -4 }, { 43569, 10, -4 }, { 44685, 10, -4 }, { -25247, 10, -4 }, { 51861, 10, -4 }, { 52977, 10, -4 }, { 56565, 10, -4 }, { -33852, 10, -4 }, { -30523, 10, -4 }, { -5291, 10, -3 }, { -47667, 10, -4 }, { -44338, 10, -4 }, { -67316, 10, -4 }, { -8449, 10, -3 }, { 6911, 10, -3 }, { -86027, 10, -4 }, { -10553, 10, -4 }, { 39935, 10, -4 }, { 41921, 10, -4 }, { 32137, 10, -4 }, { -587, 10, -3 }, { 54621, 10, -4 }, { 56269, 10, -4 }, { -30405, 10, -4 }, { -23956, 10, -4 }, { -54176, 10, -4 }, { -47969, 10, -4 }, { -89115, 10, -4 }, { -89307, 10, -4 }, { 75331, 10, -4 }, { 75438, 10, -4 }, { 60731, 10, -4 }, { -96583, 10, -4 }, { -81275, 10, -4 }, { -81085, 10, -4 } }, y { { 26765, 10, -4 }, { -4615, 10, -4 }, { -35379, 10, -4 }, { 42411, 10, -4 }, { -15592, 10, -4 }, { 6808, 10, -4 }, { 9417, 10, -4 }, { 32954, 10, -4 }, { 549, 10, -3 }, { -2176, 10, -4 }, { 18702, 10, -4 }, { 6647, 10, -4 }, { 22458, 10, -4 }, { 32445, 10, -4 }, { 17091, 10, -4 }, { -7614, 10, -4 }, { -7652, 10, -4 }, { 3544, 10, -4 }, { -18823, 10, -4 }, { -18861, 10, -4 }, { -24446, 10, -4 }, { 14515, 10, -4 }, { -9365, 10, -4 }, { -319, 10, -4 }, { 12586, 10, -4 }, { -11294, 10, -4 }, { -2322, 10, -4 }, { -18861, 10, -4 }, { -40623, 10, -4 }, { -33893, 10, -4 }, { 25954, 10, -4 }, { -3304, 10, -4 }, { -3355, 10, -4 }, { 42269, 10, -4 }, { -304, 10, -3 }, { -2313, 10, -3 }, { -22719, 10, -4 }, { 24777, 10, -4 }, { -18007, 10, -4 }, { 2127, 10, -3 }, { -21516, 10, -4 }, { -15208, 10, -4 }, { -141, 10, -2 }, { -33408, 10, -4 }, { -49285, 10, -4 }, { -44237, 10, -4 }, { -3675, 10, -3 }, { -37702, 10, -4 }, { -38793, 10, -4 } }, z { { -3082, 10, -4 }, { 3, 10, -2 }, { -2355, 10, -4 }, { 2522, 10, -4 }, { -473, 10, -4 }, { 975, 10, -4 }, { -738, 10, -4 }, { 514, 10, -4 }, { 97, 10, -4 }, { -1161, 10, -4 }, { 625, 10, -4 }, { -94, 10, -4 }, { -838, 10, -4 }, { 1371, 10, -4 }, { 707, 10, -4 }, { -13423, 10, -4 }, { 1071, 10, -3 }, { 165, 10, -4 }, { -13824, 10, -4 }, { 1031, 10, -3 }, { -1957, 10, -4 }, { 951, 10, -4 }, { -565, 10, -4 }, { 272, 10, -4 }, { 1004, 10, -4 }, { -512, 10, -4 }, { 317, 10, -4 }, { -525, 10, -4 }, { 10147, 10, -4 }, { -1443, 10, -4 }, { 1275, 10, -4 }, { -22709, 10, -4 }, { 20301, 10, -4 }, { 65, 10, -3 }, { -515, 10, -4 }, { -23409, 10, -4 }, { 19897, 10, -4 }, { 1543, 10, -4 }, { -1183, 10, -4 }, { 162, 10, -3 }, { -11, 10, -2 }, { 8709, 10, -4 }, { -9136, 10, -4 }, { 15551, 10, -4 }, { 7951, 10, -4 }, { 16205, 10, -4 }, { -1506, 10, -4 }, { -10542, 10, -4 }, { 7012, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00566A4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1230474, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60897, 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 { "10 15 11671770572953673927", "10066227 49 18410291450378758191", "10411042 1 18338516323285804392", "10622 236 17843662581957597999", "10673678 19 17534921971952634012", "11672396 167 18412256234650061295", "11828532 37 18188220882728575147", "11963148 33 18195805391319881102", "12107183 9 18126012567965652249", "12166972 35 18187370912947691213", "12592606 108 18411698769010745375", "13073987 5 18343022202971675233", "13248334 5 18265897046015324256", "13533116 47 18412544348817666193", "1361 4 18338516469019592151", "13782708 43 18260829306854029391", "13974486 7 18336253545257390050", "13989917 61 18412546539119644423", "14068700 675 18265054635750856048", "14118638 360 18342464776077112721", "14347332 77 18411418397872421253", "14347424 109 18272931613612945344", "14919807 6 17749937870886766551", "15152005 304 18339654321256969518", "15183329 4 18342465841703268449", 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18412256272565937734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 2392, 10, -2 }, { 473, 10, -2 }, { 86, 10, -2 }, { 4096, 10, -2 }, { 34, 10, -2 }, { -7, 10, -2 }, { 2642, 10, -2 }, { -6, 10, -2 }, { -724, 10, -2 }, { 49, 10, -2 }, { -129, 10, -2 }, { 42, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 123009, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3219, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 2, 6, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.38", "10 0.12", "11 0.03", "12 0.62", "13 0.5", "14 0.62", "15 -0.05", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.09", "25 -0.15", "26 -0.15", "27 0.63", "28 0.28", "29 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.43", "6 -0.57", "7 -0.24", "8 -0.49", "9 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "12", "1 1 acceptor", "1 11 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "6 10 16 17 19 20 21 rings", "6 18 22 23 24 25 26 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 14 } }