PC-Compounds ::= { { id { id cid 27505984 }, 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 }, element { f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 10, 11, 12, 21, 24, 8, 10, 11, 11, 12, 25, 13, 14, 10, 12, 15, 16, 17, 26, 19, 27, 18, 28, 18, 29, 30, 20, 31, 21, 32, 22, 23, 33, 24, 34, 35 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 9, ltop 10, lbottom 12, right 15, rtop 19, rbottom 27, parity same, type planar }, planar { left 19, ltop 15, lbottom 31, right 20, rtop 32, rbottom 21, 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, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -147, 10, -2 }, { 1359, 10, -4 }, { -40098, 10, -4 }, { -237, 10, -3 }, { 41266, 10, -4 }, { -19803, 10, -4 }, { -21025, 10, -4 }, { -26497, 10, -4 }, { 508, 10, -4 }, { -5695, 10, -4 }, { -2789, 10, -3 }, { -739, 10, -3 }, { -23621, 10, -4 }, { -35796, 10, -4 }, { 13879, 10, -4 }, { -30047, 10, -4 }, { -42223, 10, -4 }, { -39349, 10, -4 }, { 22659, 10, -4 }, { 36029, 10, -4 }, { 45464, 10, -4 }, { 5919, 10, -3 }, { 63717, 10, -4 }, { 52434, 10, -4 }, { -26836, 10, -4 }, { -38078, 10, -4 }, { 18703, 10, -4 }, { -27806, 10, -4 }, { -49449, 10, -4 }, { -44348, 10, -4 }, { 19741, 10, -4 }, { 40586, 10, -4 }, { 65255, 10, -4 }, { 73925, 10, -4 }, { 50747, 10, -4 } }, y { { -1526, 10, -3 }, { -4825, 10, -4 }, { 1651, 10, -3 }, { 42054, 10, -4 }, { -1514, 10, -3 }, { 4889, 10, -4 }, { 28646, 10, -4 }, { -796, 10, -3 }, { 18424, 10, -4 }, { 4967, 10, -4 }, { 16492, 10, -4 }, { 30876, 10, -4 }, { -17687, 10, -4 }, { -10604, 10, -4 }, { 19376, 10, -4 }, { -30058, 10, -4 }, { -22975, 10, -4 }, { -32702, 10, -4 }, { 7927, 10, -4 }, { 9027, 10, -4 }, { -2277, 10, -4 }, { -1721, 10, -4 }, { -151, 10, -2 }, { -2288, 10, -3 }, { 36961, 10, -4 }, { -316, 10, -3 }, { 29083, 10, -4 }, { -37631, 10, -4 }, { -25041, 10, -4 }, { -42336, 10, -4 }, { -2384, 10, -4 }, { 18901, 10, -4 }, { 7171, 10, -4 }, { -18634, 10, -4 }, { -33506, 10, -4 } }, z { { -18024, 10, -4 }, { 4234, 10, -4 }, { -2381, 10, -4 }, { -953, 10, -4 }, { 1735, 10, -4 }, { 802, 10, -4 }, { -319, 10, -4 }, { 1261, 10, -4 }, { 4, 10, -2 }, { 1803, 10, -4 }, { -522, 10, -4 }, { -317, 10, -4 }, { -8313, 10, -4 }, { 11315, 10, -4 }, { -93, 10, -4 }, { -7834, 10, -4 }, { 11793, 10, -4 }, { 2219, 10, -4 }, { 493, 10, -4 }, { -11, 10, -4 }, { 462, 10, -4 }, { -243, 10, -4 }, { 652, 10, -4 }, { 1842, 10, -4 }, { -989, 10, -4 }, { 189, 10, -2 }, { -975, 10, -4 }, { -15289, 10, -4 }, { 19633, 10, -4 }, { 2594, 10, -4 }, { 108, 10, -4 }, { -431, 10, -4 }, { -1271, 10, -4 }, { 456, 10, -4 }, { 2808, 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 "01A3B54000000001" }, { 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 { 840942, 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 { 40598, 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 { "10411042 1 18337954614029396483", "10483366 6 18128792237156751759", "10616163 171 18339642235792770790", "12035758 1 18197240100081518891", "12107183 9 18269571562651288107", "12174731 88 17537983776944468762", "12422481 6 17916607382772995971", "12553582 1 18267865171500911014", "12633257 1 16415201234220212290", "12643181 29 18266175033715278878", "12760667 363 18413106190938517847", "12990986 174 18411138039333538710", "13140716 1 18413393150214172641", "13167823 11 18408323268413537434", "13911852 28 18121782996216259939", "14790565 3 17690845562137584953", "14844126 61 18410290289687523202", "14866123 147 18410859841744078827", "15042514 8 18410578361945042185", "15250474 111 18116706323592496850", "15352361 1 18410293653053129994", "16110190 28 18343028817109813704", "17492 89 18265614458219129434", "17780758 139 17917999368967641210", "1813 80 18269570496634072638", "19141452 34 18339644438789259728", "21478907 32 18410292544545080409", "22950370 63 18337961202440572338", "23559900 14 18412252935851420888", "314194 84 18121507018232562218", "335352 9 18410012144170218941", "3421961 26 18195809797934850920", "44062 13 18338517435334083494", "4409770 3 18262513668284273165", "44880168 125 17346612871791307726", "463206 1 18191029104356251906", "5104073 3 18342735205199090464", "5309563 4 18337955726194337274", "559249 180 18335980865802559739", "56633871 153 18270688687560688331", "6431902 208 18408320017034019850", "70251023 43 18049434040144227291", "7970288 3 18265895954660893770", "9709674 26 18126849296703896110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4532, 10, -1 }, { 1202, 10, -2 }, { 434, 10, -2 }, { 88, 10, -2 }, { 1907, 10, -2 }, { 195, 10, -2 }, { -1, 10, -1 }, { -11, 10, 0 }, { 128, 10, -2 }, { -348, 10, -2 }, { -24, 10, -2 }, { -77, 10, -2 }, { -48, 10, -2 }, { 3, 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 { 994215, 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 { 2431, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 17, 26, 11, 28, 6, 21, 18, 27, 10, 22, 15, 23, 7, 16, 24, 12, 19, 3, 13, 8, 2, 20, 9, 5, 14, 4 } } } } }, 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 { "35", "1 -0.19", "10 0.62", "11 0.69", "12 0.62", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.11", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.28", "6 -0.24", "7 -0.49", "8 0.12", "9 0.03" } }, { 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 { 34, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 5 21 22 23 24 rings", "6 6 7 9 10 11 12 rings", "6 8 13 14 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }