PC-Compounds ::= { { id { id cid 5481415 }, 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 }, element { o, o, o, o, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 15, 31, 16, 32, 9, 10, 6, 11, 25, 12, 26, 9, 11, 13, 10, 12, 14, 15, 16, 21, 22, 17, 23, 18, 24, 19, 20, 19, 27, 20, 28, 29, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 21, parity same, type planar }, planar { left 8, ltop 10, lbottom 14, right 12, rtop 6, rbottom 22, 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 }, conformers { { x { { -56089, 10, -4 }, { 56145, 10, -4 }, { -28698, 10, -4 }, { 28745, 10, -4 }, { -6735, 10, -4 }, { 6729, 10, -4 }, { -29095, 10, -4 }, { 29071, 10, -4 }, { -35279, 10, -4 }, { 35296, 10, -4 }, { -15744, 10, -4 }, { 15763, 10, -4 }, { -37713, 10, -4 }, { 37654, 10, -4 }, { -5021, 10, -3 }, { 50228, 10, -4 }, { -51022, 10, -4 }, { 50967, 10, -4 }, { -57256, 10, -4 }, { 5724, 10, -3 }, { -10995, 10, -4 }, { 10972, 10, -4 }, { -3326, 10, -3 }, { 33172, 10, -4 }, { -10197, 10, -4 }, { 10197, 10, -4 }, { -57456, 10, -4 }, { 57376, 10, -4 }, { -68093, 10, -4 }, { 6808, 10, -3 }, { -48972, 10, -4 }, { 49048, 10, -4 } }, y { { -17184, 10, -4 }, { 17123, 10, -4 }, { -14275, 10, -4 }, { 14301, 10, -4 }, { -823, 10, -4 }, { 925, 10, -4 }, { 6514, 10, -4 }, { -6491, 10, -4 }, { -549, 10, -3 }, { 5493, 10, -4 }, { 7683, 10, -4 }, { -7614, 10, -4 }, { 16365, 10, -4 }, { -1637, 10, -3 }, { -6244, 10, -4 }, { 6201, 10, -4 }, { 14872, 10, -4 }, { -14919, 10, -4 }, { 3445, 10, -4 }, { -3512, 10, -4 }, { 1627, 10, -3 }, { -16181, 10, -4 }, { 25053, 10, -4 }, { -25045, 10, -4 }, { -9083, 10, -4 }, { 9178, 10, -4 }, { 22262, 10, -4 }, { -22331, 10, -4 }, { 2948, 10, -4 }, { -3049, 10, -4 }, { -22737, 10, -4 }, { 22699, 10, -4 } }, z { { 9046, 10, -4 }, { 9031, 10, -4 }, { 9005, 10, -4 }, { 9005, 10, -4 }, { 2547, 10, -4 }, { 2566, 10, -4 }, { -3019, 10, -4 }, { -3016, 10, -4 }, { 3537, 10, -4 }, { 3535, 10, -4 }, { -2898, 10, -4 }, { -2887, 10, -4 }, { -9216, 10, -4 }, { -9217, 10, -4 }, { 3083, 10, -4 }, { 3073, 10, -4 }, { -9149, 10, -4 }, { -9157, 10, -4 }, { -2928, 10, -4 }, { -2941, 10, -4 }, { -7576, 10, -4 }, { -7559, 10, -4 }, { -13962, 10, -4 }, { -1396, 10, -3 }, { 7301, 10, -4 }, { 7326, 10, -4 }, { -13797, 10, -4 }, { -13806, 10, -4 }, { -3286, 10, -4 }, { -3306, 10, -4 }, { 12673, 10, -4 }, { 12662, 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 "0053A3C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 447709, 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 { 42203, 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 18337944701798778680", "10638233 991 16200428108775535056", "10835480 77 18412820278954953505", "10912923 1 15482665784186240429", "11287383 113 18410856559877172916", "12403259 415 18410576175590053344", "12616971 3 16128656362085846657", "12730499 353 18343867727913958086", "13402501 40 18410573985151451182", "13533116 47 16343707595659375614", "13760787 5 17132395007922889964", "1420 363 18410859854059183663", "14341114 176 18272375277887716252", "14386348 63 18410577283691615722", "14573314 32 18335984190075527044", "15242439 84 18410012100355194148", "15788980 27 18343862208115877614", "15961568 22 17749675194397361372", "16079462 125 18337379491864403676", "17844677 252 18272376342950266168", "19489759 90 17749108881335865685", "200 152 17489868206965538753", "20645477 70 17988646246933072822", "21033648 29 18271792515255790857", "21623969 137 17988648492757915382", "220451 1 17676209026720158323", "22061861 79 18202004296095395030", "221357 26 18201715115889741928", "2297311 6 18260835882417473485", "2303208 19 18411149021217086295", "23081809 10 16056879117611276799", "23402539 116 17748825211456897687", "23557571 272 18261114049615394581", "23559900 14 18408880742035892377", "239999 70 18412829062843231246", "29717793 49 16845576375153592380", "300161 21 17530958056133743031", "3411729 13 17314238950465996060", "34797466 226 18336281105918655180", "3545911 37 18408604742709610244", "4073 2 18261116283019474539", "4214541 1 18334014969514795221", "5104073 3 18338797810260941056", "5283173 99 18335700477616624933", "542803 24 15626224619336243557" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37815, 10, -2 }, { 1696, 10, -2 }, { 17, 10, -1 }, { 95, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -2 }, { 1, 10, -2 }, { -44, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 265, 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 { 809623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 204, 10, 0 } } } } }, 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, 30, 21, 2, 32, 24, 22, 7, 25, 4, 33, 5, 23, 3, 6, 28, 26, 17, 9, 18, 27, 12, 20, 13, 19, 29, 31, 14, 16, 15, 10, 11, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 0.54", "11 -0.05", "12 -0.05", "13 -0.15", "14 -0.15", "15 0.09", "16 0.09", "17 -0.15", "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 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.45", "4 -0.57", "5 -0.5", "6 -0.5", "7 0.01", "8 0.01", "9 0.54" } }, { 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 { 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 { "8", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 20, 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 93 } } }