PC-Compounds ::= { { id { id cid 5954 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 2, 3, 7, 8, 9, 6, 11, 5, 7, 13, 8, 14, 10, 12, 19, 20, 10, 21, 22, 15, 23, 16, 24, 17, 25, 18, 26, 16, 27, 28, 18, 29, 30 }, order { single, single, double, double, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3554, 10, -4 }, { -529, 10, -4 }, { 17625, 10, -4 }, { -20434, 10, -4 }, { -24189, 10, -4 }, { 27059, 10, -4 }, { -6754, 10, -4 }, { -14176, 10, -4 }, { 9056, 10, -4 }, { 22641, 10, -4 }, { 22882, 10, -4 }, { 40855, 10, -4 }, { -30434, 10, -4 }, { -37828, 10, -4 }, { 36627, 10, -4 }, { 45616, 10, -4 }, { -43938, 10, -4 }, { -47634, 10, -4 }, { -4202, 10, -4 }, { -17078, 10, -4 }, { 6055, 10, -4 }, { 29758, 10, -4 }, { 16329, 10, -4 }, { 48075, 10, -4 }, { -27769, 10, -4 }, { -40928, 10, -4 }, { 40246, 10, -4 }, { 56303, 10, -4 }, { -51553, 10, -4 }, { -5814, 10, -3 } }, y { { 774, 10, -4 }, { -1279, 10, -3 }, { 3875, 10, -4 }, { 7189, 10, -4 }, { -6366, 10, -4 }, { -673, 10, -3 }, { 10519, 10, -4 }, { -16168, 10, -4 }, { -22959, 10, -4 }, { -19979, 10, -4 }, { 17042, 10, -4 }, { -4046, 10, -4 }, { 17069, 10, -4 }, { -9759, 10, -4 }, { 19576, 10, -4 }, { 9026, 10, -4 }, { 13568, 10, -4 }, { 16, 10, -3 }, { 21103, 10, -4 }, { -26681, 10, -4 }, { -33423, 10, -4 }, { -28214, 10, -4 }, { 25713, 10, -4 }, { -12193, 10, -4 }, { 27619, 10, -4 }, { -20188, 10, -4 }, { 29817, 10, -4 }, { 10942, 10, -4 }, { 21311, 10, -4 }, { -259, 10, -3 } }, z { { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -1, 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 "0000174200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 629908, 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 { 2037, 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 { "10411042 1 17257653318591806427", "10608611 8 18337107878343399789", "10616163 171 18339926016840053743", "10646746 165 18410013238700986020", "10967382 1 18410573976772578084", "11471102 20 18411416185462714118", "12107183 9 17691971458102245465", "12236239 1 17846498119597803621", "12592029 89 18408041797283486114", "12644460 14 18260831440925443698", "13140716 1 18337383933287596066", "13380535 76 18409167731455173058", "13583140 156 16805589413198852665", "138480 1 17834395618448372294", "14415576 193 18410014333901783348", "14790565 3 18264215866929377236", "15196674 1 18410855455833226982", "15219456 202 18409169891865693539", "15375358 24 18333452045093807411", "15442244 35 18123470475348193738", "15536298 74 18341896259898219078", "16945 1 18266740181900431078", "17492 89 18411699859669331023", "18186145 218 18270970054661491500", "200 152 18059852870346815113", "20510252 161 18343305859807025041", "20645477 70 18271526403229268582", "21267235 1 18411146822135762895", "21524375 3 18410292536139943962", "221490 88 18337681827434142875", "22854114 111 18408323276396641646", "23227448 37 18341611572322966095", "23366157 5 18041564620391175858", "23402539 116 18343294903023478636", "23402655 69 18344144782604313357", "23558518 356 17684926195840092352", "23559900 14 18269834212190565466", "25 1 18409727361588557726", "2748010 2 18337680822643559870", "3004659 81 18261965051406605254", "335352 9 18410573942803379670", "34934 24 18410851049729680727", "350125 39 18409166585136676940", "3545911 37 18410014333912456125", "4214541 1 18410855447496792289", "4340502 62 17168147828161729163", "474 4 17968099762974982828", "495365 180 17417804098000345152", "4990 188 17988933262258949964", "5104073 3 18408886222002388035", "543358 83 18268997487867289336", "58051976 378 18413387614043045365", "6138700 20 18338803287352441582", "6333272 397 18409449202094367632", "633830 44 18341894077965110398", "69090 78 18413105086736050031", "7364860 26 18341614755162913374", "77779 3 18411139130007337953", "7808743 9 17978505661802111440", "8272917 22 18270686359223683695", "9709674 26 18411143532307125119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37043, 10, -2 }, { 899, 10, -2 }, { 226, 10, -2 }, { 62, 10, -2 }, { 218, 10, -2 }, { 32, 10, -2 }, { 0, 10, 0 }, { -313, 10, -2 }, { 0, 10, 0 }, { -74, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 852554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "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 0.15", "30 0.15", "7 -0.15", "8 -0.15", "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 { 0, 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 { "4", "6 1 2 3 6 9 10 rings", "6 1 2 4 5 7 8 rings", "6 3 6 11 12 15 16 rings", "6 4 5 13 14 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }