PC-Compounds ::= { { id { id cid 551161 }, 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 }, element { o, o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 14, 17, 22, 7, 8, 11, 9, 10, 13, 12, 22, 35, 9, 24, 25, 10, 26, 27, 28, 29, 30, 31, 12, 14, 17, 32, 33, 34, 15, 16, 18, 17, 19, 20, 36, 21, 37, 21, 38, 39, 23, 40, 41, 42 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 39, 40, 41, 42 }, conformers { { x { { 7538, 10, -4 }, { 18594, 10, -4 }, { -11728, 10, -4 }, { -13389, 10, -4 }, { -41504, 10, -4 }, { -7565, 10, -4 }, { -18916, 10, -4 }, { -21545, 10, -4 }, { -33327, 10, -4 }, { -35905, 10, -4 }, { -903, 10, -4 }, { 2106, 10, -4 }, { -55352, 10, -4 }, { 10022, 10, -4 }, { 23962, 10, -4 }, { 26886, 10, -4 }, { 16073, 10, -4 }, { 34346, 10, -4 }, { 40178, 10, -4 }, { 4758, 10, -3 }, { 50492, 10, -4 }, { -13843, 10, -4 }, { -23799, 10, -4 }, { -18637, 10, -4 }, { -12991, 10, -4 }, { -17455, 10, -4 }, { -21502, 10, -4 }, { -33413, 10, -4 }, { -37451, 10, -4 }, { -41929, 10, -4 }, { -36139, 10, -4 }, { -56203, 10, -4 }, { -61534, 10, -4 }, { -59661, 10, -4 }, { -7928, 10, -4 }, { 32342, 10, -4 }, { 42702, 10, -4 }, { 55617, 10, -4 }, { 60798, 10, -4 }, { -31665, 10, -4 }, { -18692, 10, -4 }, { -28446, 10, -4 } }, y { { -26114, 10, -4 }, { 25835, 10, -4 }, { 23553, 10, -4 }, { -9461, 10, -4 }, { -13453, 10, -4 }, { 18318, 10, -4 }, { -16752, 10, -4 }, { -9169, 10, -4 }, { -12457, 10, -4 }, { -5035, 10, -4 }, { -4194, 10, -4 }, { 8826, 10, -4 }, { -9669, 10, -4 }, { -1417, 10, -3 }, { -9399, 10, -4 }, { 4138, 10, -4 }, { 13907, 10, -4 }, { -18594, 10, -4 }, { 8524, 10, -4 }, { -14202, 10, -4 }, { -662, 10, -4 }, { 25053, 10, -4 }, { 35175, 10, -4 }, { -27514, 10, -4 }, { -15088, 10, -4 }, { -2355, 10, -4 }, { -19177, 10, -4 }, { -2168, 10, -4 }, { -18933, 10, -4 }, { -6056, 10, -4 }, { 5543, 10, -4 }, { 698, 10, -4 }, { -10834, 10, -4 }, { -16221, 10, -4 }, { 22487, 10, -4 }, { -2921, 10, -3 }, { 19033, 10, -4 }, { -21348, 10, -4 }, { 2747, 10, -4 }, { 36555, 10, -4 }, { 44686, 10, -4 }, { 31823, 10, -4 } }, z { { -1145, 10, -4 }, { 4575, 10, -4 }, { -16675, 10, -4 }, { 2591, 10, -4 }, { 719, 10, -4 }, { 5661, 10, -4 }, { -8733, 10, -4 }, { 14643, 10, -4 }, { -11482, 10, -4 }, { 1142, 10, -3 }, { 2286, 10, -4 }, { 3701, 10, -4 }, { -2069, 10, -4 }, { 177, 10, -4 }, { -296, 10, -4 }, { 1184, 10, -4 }, { 3257, 10, -4 }, { -226, 10, -3 }, { 713, 10, -4 }, { -273, 10, -3 }, { -1245, 10, -4 }, { -4662, 10, -4 }, { 373, 10, -4 }, { -6603, 10, -4 }, { -1782, 10, -3 }, { 22203, 10, -4 }, { 19155, 10, -4 }, { -15327, 10, -4 }, { -19311, 10, -4 }, { 20526, 10, -4 }, { 8497, 10, -4 }, { -5525, 10, -4 }, { 6901, 10, -4 }, { -972, 10, -3 }, { 14932, 10, -4 }, { -3446, 10, -4 }, { 1845, 10, -4 }, { -4254, 10, -4 }, { -1611, 10, -4 }, { -7096, 10, -4 }, { 2095, 10, -4 }, { 9691, 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 "000868F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 880637, 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 { 45695, 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 { "104564 63 18409448059691270953", "10688039 33 18186803586728283829", "10967382 1 18268148837095448488", "11578080 2 17560214995291823265", "116883 192 18410291419306106693", "12236239 1 17703794760160460739", "12293681 4 18187653530939363323", "12403814 3 18413110550113870115", "12422481 6 18125184679049318057", "12553582 1 18340195367060738706", "12596599 1 17630905960611095367", "12788726 201 18334570222427841249", "13140716 1 17977097187374560962", "13583140 156 16734680650125507832", "15196674 1 18412266099566655296", "15848702 151 17918003762577039142", "16752209 62 18408878512884367554", "16945 1 18339080518542111466", "17357779 13 18335974337610558149", "17492 89 18266176119962768314", "19591789 44 18340489958993918546", "200 152 18131631192510217907", "21236236 1 18410857616333905576", "21267235 1 18343031011675032659", "21285901 2 18408885126970557903", "21339142 126 18412825785128816151", "21421861 104 18043247942359544251", "21641784 216 18115042843571132052", "221357 26 18412259523618459823", "22182313 1 18266156448954075600", "23175994 123 18041283261552148831", "2334 1 17402612343370819298", "23402539 116 18408601470113621479", "23558518 356 18187936006015602121", "23566358 2 18196369225782942135", "2748010 2 18340768131525627600", "2871803 45 18335421262035058338", "3286 77 17346597529555669794", "350125 39 18411421717729186224", "5104073 3 18339354146940672714", "81228 2 18187364328878987657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44078, 10, -2 }, { 908, 10, -2 }, { 318, 10, -2 }, { 1, 10, 0 }, { 82, 10, -2 }, { 259, 10, -2 }, { -4, 10, -2 }, { -387, 10, -2 }, { -47, 10, -2 }, { -138, 10, -2 }, { -46, 10, -2 }, { -81, 10, -2 }, { 3, 10, -2 }, { 33, 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 { 951827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2414, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 0.27", "11 0.11", "12 0.12", "13 0.27", "14 0.47", "15 0.09", "16 0.09", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 0.06", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "5 -0.81", "6 -0.54", "7 0.37", "8 0.37", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "6 11 12 14 15 16 17 rings", "6 15 16 18 19 20 21 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 4 } } }