PC-Compounds ::= { { id { id cid 54457283 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 11, 29, 14, 30, 17, 31, 10, 7, 8, 9, 10, 13, 15, 11, 20, 12, 21, 16, 22, 12, 14, 23, 17, 24, 16, 18, 25, 26, 19, 19, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 5, lbottom 21, right 12, rtop 10, rbottom 23, 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 }, conformers { { x { { -56591, 10, -4 }, { -59977, 10, -4 }, { 62548, 10, -4 }, { 16231, 10, -4 }, { -22296, 10, -4 }, { 28031, 10, -4 }, { -33271, 10, -4 }, { -908, 10, -3 }, { -23998, 10, -4 }, { 1557, 10, -3 }, { -45948, 10, -4 }, { 261, 10, -3 }, { 3957, 10, -3 }, { -4765, 10, -3 }, { 28217, 10, -4 }, { -36674, 10, -4 }, { 51292, 10, -4 }, { 3994, 10, -3 }, { 51478, 10, -4 }, { -31992, 10, -4 }, { -8948, 10, -4 }, { -15795, 10, -4 }, { 2809, 10, -4 }, { 39545, 10, -4 }, { 19583, 10, -4 }, { -37871, 10, -4 }, { 40113, 10, -4 }, { 60552, 10, -4 }, { -53533, 10, -4 }, { -59231, 10, -4 }, { 69691, 10, -4 } }, y { { -13989, 10, -4 }, { 13571, 10, -4 }, { -6933, 10, -4 }, { -21235, 10, -4 }, { -31, 10, -2 }, { -1581, 10, -4 }, { -11369, 10, -4 }, { -8902, 10, -4 }, { 10729, 10, -4 }, { -9347, 10, -4 }, { -581, 10, -3 }, { -2261, 10, -4 }, { -7985, 10, -4 }, { 8018, 10, -4 }, { 12127, 10, -4 }, { 16287, 10, -4 }, { -68, 10, -3 }, { 19432, 10, -4 }, { 13027, 10, -4 }, { -2216, 10, -3 }, { -19424, 10, -4 }, { 17543, 10, -4 }, { 8054, 10, -4 }, { -18658, 10, -4 }, { 17443, 10, -4 }, { 27073, 10, -4 }, { 30091, 10, -4 }, { 18827, 10, -4 }, { -23221, 10, -4 }, { 23237, 10, -4 }, { -378, 10, -4 } }, z { { -4692, 10, -4 }, { -3359, 10, -4 }, { -8913, 10, -4 }, { 6957, 10, -4 }, { 1761, 10, -4 }, { 1964, 10, -4 }, { -636, 10, -4 }, { 3555, 10, -4 }, { 2431, 10, -4 }, { 4034, 10, -4 }, { -2361, 10, -4 }, { 2115, 10, -4 }, { -2556, 10, -4 }, { -1691, 10, -4 }, { 4535, 10, -4 }, { 704, 10, -4 }, { -4504, 10, -4 }, { 2589, 10, -4 }, { -1931, 10, -4 }, { -1182, 10, -4 }, { 6315, 10, -4 }, { 4485, 10, -4 }, { -1147, 10, -4 }, { -4638, 10, -4 }, { 8417, 10, -4 }, { 1296, 10, -4 }, { 4674, 10, -4 }, { -3389, 10, -4 }, { -4819, 10, -4 }, { -2571, 10, -4 }, { -9698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033EF3C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 564212, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 17749107798534927376", "10498660 4 18335978701181669265", "10595046 47 18412261744258924395", "11595378 159 16226316019794209117", "12107183 9 17689996730707371755", "12166972 35 18334581273405638836", "12236239 1 18410011039524762727", "12730499 353 18335147487723934034", "13081056 2 18411699911123737080", "13533116 47 17240752935328479834", "13551218 46 9007064573594978225", "13668630 136 16917076555429747494", "13685833 64 10735872889819804501", "14251764 18 18113894971270433130", "14528608 73 18409445907706752022", "14933364 13 18411422817108477385", "15183329 4 18342463599851379878", "15196674 1 18411136952322028785", "15778101 99 18341616971867172081", "17834072 33 18341893004239142735", "17834072 8 18342745100772000324", "17844677 252 18342746233884029385", "18681886 176 18201432597768312826", "200 152 17847062189999606235", "20645477 56 18259704472035759507", "20645477 70 18059863840025982174", "21267235 1 18410861001459127323", "212847 35 18187083953988326400", "21709351 56 18409726274608397948", "221357 26 18272088292589654520", "22224240 67 8574420990787904108", "22289505 5 18342457015677331004", "23402539 116 18342453751185395853", "23402655 69 18341892982748384490", "23559900 14 18343015597036907425", "245318 6 17026296697351892532", "26918003 58 10737281355102707495", "29717793 49 17418099793429234316", "300161 21 18040990722824066639", "3004659 81 18411419497520789832", "314173 85 12967132713532415307", "34797466 226 17846225508890481172", "351380 180 18412826901978679052", "351380 3 12247681556431706964", "3545911 37 18334577928015777617", "4073 2 18041566930877814322", "4214541 1 18412826884740644697", "4325135 7 18411135862117442287", "474 4 17821731675494608052", "4990 188 18202289095724906646", "5104073 3 18259984838784334227", "542803 24 17385442119992360483", "54446538 1 18411981373268286876", "59755656 215 18410015403702438390", "59755656 520 17530963596373173234", "633830 44 18335133245970796990", "67856867 119 18335126558274350314", "7495541 125 16773231915543586018", "77779 3 18412262822348476267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36753, 10, -2 }, { 1521, 10, -2 }, { 181, 10, -2 }, { 72, 10, -2 }, { 125, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { 245, 10, -2 }, { 359, 10, -2 }, { 4, 10, -2 }, { -14, 10, -2 }, { -27, 10, -2 }, { -6, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 795067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 25, 22, 39, 29, 7, 20, 43, 35, 5, 16, 31, 41, 44, 15, 24, 21, 49, 12, 42, 9, 46, 6, 34, 38, 27, 10, 28, 2, 17, 26, 40, 45, 51, 8, 48, 23, 11, 14, 30, 18, 36, 32, 52, 33, 13, 54, 53, 47, 50, 3, 19, 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 { "31", "1 -0.53", "10 0.47", "11 0.08", "12 -0.14", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.57", "5 0.03", "6 0.09", "7 -0.15", "8 -0.18", "9 -0.15" } }, { 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 { 3, 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 { "6", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 5 7 9 11 14 16 rings", "6 6 13 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 79 } } }