PC-Compounds ::= { { id { id cid 14560952 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 12, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -14672, 10, -4 }, { -13073, 10, -4 }, { 5246, 10, -4 }, { 185, 10, -4 }, { -43336, 10, -4 }, { 32276, 10, -4 }, { 20828, 10, -4 }, { 7402, 10, -4 }, { -689, 10, -4 }, { -15009, 10, -4 }, { -21265, 10, -4 }, { 195, 10, -4 }, { -35039, 10, -4 }, { 32138, 10, -4 }, { 44815, 10, -4 }, { 806, 10, -3 }, { -752, 10, -4 }, { -20946, 10, -4 }, { -22238, 10, -4 }, { 558, 10, -3 }, { -39435, 10, -4 }, { -34563, 10, -4 }, { 21909, 10, -4 }, { 14386, 10, -4 }, { -39, 10, -3 }, { -44071, 10, -4 }, { 53433, 10, -4 }, { 45683, 10, -4 }, { 44746, 10, -4 } }, y { { 15704, 10, -4 }, { -12464, 10, -4 }, { 20719, 10, -4 }, { -22221, 10, -4 }, { 3848, 10, -4 }, { 6436, 10, -4 }, { -3264, 10, -4 }, { -1255, 10, -4 }, { 7778, 10, -4 }, { 9046, 10, -4 }, { -4676, 10, -4 }, { -14646, 10, -4 }, { -3479, 10, -4 }, { 778, 10, -4 }, { -2303, 10, -4 }, { 3809, 10, -4 }, { 3752, 10, -4 }, { 15174, 10, -4 }, { -9938, 10, -4 }, { -20495, 10, -4 }, { -13348, 10, -4 }, { 1637, 10, -4 }, { -7825, 10, -4 }, { 19599, 10, -4 }, { -31598, 10, -4 }, { -1153, 10, -4 }, { -871, 10, -4 }, { 4407, 10, -4 }, { -12677, 10, -4 } }, z { { -8619, 10, -4 }, { -79, 10, -2 }, { 8942, 10, -4 }, { 9078, 10, -4 }, { 3263, 10, -4 }, { -13781, 10, -4 }, { 4019, 10, -4 }, { -923, 10, -4 }, { 8427, 10, -4 }, { 3311, 10, -4 }, { 918, 10, -4 }, { -3012, 10, -4 }, { -5472, 10, -4 }, { -288, 10, -3 }, { 4629, 10, -4 }, { -10645, 10, -4 }, { 1863, 10, -3 }, { 10171, 10, -4 }, { 10502, 10, -4 }, { -10559, 10, -4 }, { -7274, 10, -4 }, { -15141, 10, -4 }, { 13034, 10, -4 }, { 12068, 10, -4 }, { 6575, 10, -4 }, { 1157, 10, -3 }, { -1948, 10, -4 }, { 13219, 10, -4 }, { 8095, 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 "00DE2EB800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25299, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50792, 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 { "11132069 177 18344147003102437678", "11206711 2 18340759377997481613", "11401426 45 18131063835893710675", "12119455 92 16515676749733647634", "13024252 1 18114181942803228914", "14115302 16 18261679259322733670", "14614273 12 18263078821175582997", "14911166 2 18271801341661023167", "14943859 89 18413106169025682074", "14993402 34 18412266150768756685", "15775835 57 18410573976577464247", "16945 1 18202004351987985163", "17846911 113 18343863312144064018", "18186145 218 18410851092209926828", "18511873 20 18060138777624293257", "187816 3 18413110563098829794", "20201158 50 17989209261147200134", "20279233 1 17131838681336650934", "20645476 183 18042135412949455782", "21501502 16 18120645830525069745", "23402539 116 17988914566213569294", "23402655 69 18128240205078988725", "23559900 14 18343581880866060608", "265663 24 16805321093569735170", "2748010 2 17980469384862297507", "3250762 1 17692247851800283250", "53655031 270 18340767057177330707", "537710 114 18410859858206477348", "69090 78 17846491547897187222", "81228 2 17986975002075209488" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 65, 10, -1 }, { 163, 10, -2 }, { 96, 10, -2 }, { 211, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { -25, 10, -2 }, { 58, 10, -2 }, { -31, 10, -2 }, { -27, 10, -2 }, { 28, 10, -2 }, { -7, 10, -2 }, { -22, 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 { 535866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1556, 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 "2010.05.05" }, value ivec { 2, 10, 6, 12, 13, 8, 5, 11, 3, 1, 7, 9, 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 { "19", "1 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }