PC-Compounds ::= { { id { id cid 70406577 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 21, 10, 22, 7, 13, 13, 18, 8, 11, 12, 7, 16, 18, 17, 9, 23, 10, 14, 14, 24, 15, 25, 15, 26, 27, 19, 28, 20, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 5, lbottom 25, right 15, rtop 13, rbottom 27, parity any, 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 }, conformers { { x { { 48106, 10, -4 }, { 5998, 10, -3 }, { -2425, 10, -3 }, { -26026, 10, -4 }, { 18613, 10, -4 }, { -45904, 10, -4 }, { -37648, 10, -4 }, { 26555, 10, -4 }, { 40456, 10, -4 }, { 46416, 10, -4 }, { 24573, 10, -4 }, { 3928, 10, -4 }, { -19167, 10, -4 }, { 38475, 10, -4 }, { -4684, 10, -4 }, { -59902, 10, -4 }, { -43787, 10, -4 }, { -39409, 10, -4 }, { -65769, 10, -4 }, { -577, 10, -2 }, { 51879, 10, -4 }, { 65264, 10, -4 }, { 22011, 10, -4 }, { 18782, 10, -4 }, { 118, 10, -4 }, { 42409, 10, -4 }, { -98, 10, -3 }, { -6625, 10, -3 }, { -37695, 10, -4 }, { -44952, 10, -4 }, { -76576, 10, -4 }, { -622, 10, -2 }, { 57996, 10, -4 }, { 43013, 10, -4 }, { 57792, 10, -4 }, { 76178, 10, -4 }, { 62606, 10, -4 }, { 62433, 10, -4 } }, y { { 20898, 10, -4 }, { -4162, 10, -4 }, { 3722, 10, -4 }, { -19327, 10, -4 }, { -664, 10, -4 }, { -5994, 10, -4 }, { 4846, 10, -4 }, { 10779, 10, -4 }, { 965, 10, -3 }, { -2923, 10, -4 }, { -13237, 10, -4 }, { 536, 10, -4 }, { -8302, 10, -4 }, { -14367, 10, -4 }, { -9437, 10, -4 }, { -4702, 10, -4 }, { 16888, 10, -4 }, { -17857, 10, -4 }, { 7448, 10, -4 }, { 18253, 10, -4 }, { 25324, 10, -4 }, { -17372, 10, -4 }, { 20634, 10, -4 }, { -22388, 10, -4 }, { 10381, 10, -4 }, { -24441, 10, -4 }, { -19236, 10, -4 }, { -13125, 10, -4 }, { 25497, 10, -4 }, { -26778, 10, -4 }, { 8485, 10, -4 }, { 27773, 10, -4 }, { 34323, 10, -4 }, { 27806, 10, -4 }, { 17663, 10, -4 }, { -16481, 10, -4 }, { -23465, 10, -4 }, { -22134, 10, -4 } }, z { { 273, 10, -4 }, { 2221, 10, -4 }, { 1432, 10, -4 }, { -5368, 10, -4 }, { 1533, 10, -4 }, { -2014, 10, -4 }, { 1388, 10, -4 }, { 781, 10, -4 }, { 1011, 10, -4 }, { 1989, 10, -4 }, { 2512, 10, -4 }, { 1288, 10, -4 }, { -1948, 10, -4 }, { 2739, 10, -4 }, { -1873, 10, -4 }, { -2023, 10, -4 }, { 4746, 10, -4 }, { -5308, 10, -4 }, { 1371, 10, -4 }, { 4761, 10, -4 }, { -12751, 10, -4 }, { 3239, 10, -4 }, { 9, 10, -4 }, { 3329, 10, -4 }, { 3917, 10, -4 }, { 3561, 10, -4 }, { -4753, 10, -4 }, { -4666, 10, -4 }, { 7437, 10, -4 }, { -8074, 10, -4 }, { 1374, 10, -4 }, { 7425, 10, -4 }, { -11673, 10, -4 }, { -18672, 10, -4 }, { -17865, 10, -4 }, { 3277, 10, -4 }, { -5466, 10, -4 }, { 12688, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043251B100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 848947, 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 { 35558, 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 17983287417013865807", "10595046 47 18339077197989351999", "11089746 13 17632285774657504177", "11315181 36 18408885140303566355", "11719270 70 17775566408345534678", "12107183 9 17835520414706239515", "12166972 35 18408887342963140296", "12236239 1 18408603682158630183", "12596602 18 17967253126505829081", "12616971 3 18342167886847307654", "13073987 5 18337953510069723194", "13167372 99 18411982433982888216", "13167823 11 18411415133106464970", "13533116 47 10015587194703563644", "13785724 45 17836365943649616650", "14251764 18 18410290311710680138", "14341114 176 18335424590492053929", "14528608 73 18340488966856453844", "14933364 13 18408606963381820977", "15183329 4 18272940409763736164", "15196674 1 18411981385820671472", "15250474 111 18341596148996036711", "1577012 14 18411419539668843485", "16993427 108 13253145289955755724", "17844677 252 18411143562297458577", "19489759 90 17346877832623545323", "20281389 69 18411698794511536937", "20612939 158 18334297582889817892", "21033648 29 16226035700611606951", "21065198 48 18410290349880277663", "21267235 1 18410578357987542074", "21315763 28 18411416211385712987", "23081809 10 18341046406097737671", "23402539 116 18060129938903299695", "23536379 177 18412824676921804450", "23559900 14 18059565906074898579", "23569943 247 17315060074591892618", "2838139 119 18059849546248285057", "29717793 49 18060140934030289438", "300161 21 18271801337070760579", "3004659 81 18412262818528217354", "335352 9 18411138018259914934", "34797466 226 17059784441241250828", "3545911 37 18271805700826183019", "397830 11 16661226869556825121", "4073 2 18113903818476360482", "4214541 1 18413669110800404523", "5104073 3 18261950847020998570", "542803 24 18333731325241853451", "54446538 1 18411135822845674833", "559249 180 18343016666668841367", "59755656 215 18130511825454582022", "59755656 520 17676205767109597619", "6327066 14 18121494649798440477", "633830 44 18187642539959959194", "77779 3 18411980282014336202", "9965369 4 18341047432779531187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 186, 10, -1 }, { 222, 10, -2 }, { 75, 10, -2 }, { 31, 10, -2 }, { 68, 10, -2 }, { 9, 10, -2 }, { 333, 10, -2 }, { -44, 10, -2 }, { -15, 10, -1 }, { 34, 10, -2 }, { -21, 10, -2 }, { 16, 10, -2 }, { -186, 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 { 94066, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 233, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 13, 3, 12, 2, 6, 1, 11, 16, 15, 4, 7, 9, 8, 10, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.18", "13 0.65", "14 -0.15", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "4 -0.62", "5 0.03", "7 0.31", "8 -0.15", "9 0.08" } }, { 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 { 4, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "3 3 4 13 cation", "6 3 4 6 7 13 18 rings", "6 5 8 9 10 11 14 rings", "6 6 7 16 17 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }