PC-Compounds ::= { { id { id cid 54697137 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 8, 27, 9, 10, 7, 9, 17, 7, 8, 12, 8, 9, 10, 13, 11, 16, 18, 19, 14, 20, 15, 21, 15, 22, 23, 24, 25, 26 }, order { single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -3567, 10, -4 }, { -14666, 10, -4 }, { -28713, 10, -4 }, { 7224, 10, -4 }, { 13292, 10, -4 }, { -10361, 10, -4 }, { 17055, 10, -4 }, { -1023, 10, -4 }, { -6241, 10, -4 }, { -24697, 10, -4 }, { -33716, 10, -4 }, { 23367, 10, -4 }, { 30481, 10, -4 }, { 36798, 10, -4 }, { 40349, 10, -4 }, { -45581, 10, -4 }, { 10231, 10, -4 }, { -37311, 10, -4 }, { -27948, 10, -4 }, { 20986, 10, -4 }, { 33332, 10, -4 }, { 44484, 10, -4 }, { 50791, 10, -4 }, { -42246, 10, -4 }, { -51921, 10, -4 }, { -5169, 10, -3 }, { -13158, 10, -4 } }, y { { 22519, 10, -4 }, { -24131, 10, -4 }, { 9139, 10, -4 }, { -17847, 10, -4 }, { 5567, 10, -4 }, { -745, 10, -4 }, { -7904, 10, -4 }, { 8966, 10, -4 }, { -15193, 10, -4 }, { 2531, 10, -4 }, { -2673, 10, -4 }, { 15293, 10, -4 }, { -11667, 10, -4 }, { 11579, 10, -4 }, { -1885, 10, -4 }, { 6453, 10, -4 }, { -27552, 10, -4 }, { -12602, 10, -4 }, { -3656, 10, -4 }, { 25902, 10, -4 }, { -22154, 10, -4 }, { 19224, 10, -4 }, { -4746, 10, -4 }, { 1654, 10, -3 }, { 7266, 10, -4 }, { 2565, 10, -4 }, { 23886, 10, -4 } }, z { { -1251, 10, -4 }, { -2501, 10, -4 }, { -12685, 10, -4 }, { -643, 10, -4 }, { 27, 10, -4 }, { -1977, 10, -4 }, { 243, 10, -4 }, { -1135, 10, -4 }, { -1739, 10, -4 }, { -3141, 10, -4 }, { 787, 10, -3 }, { 931, 10, -4 }, { 1328, 10, -4 }, { 2018, 10, -4 }, { 2216, 10, -4 }, { 10439, 10, -4 }, { -463, 10, -4 }, { 4979, 10, -4 }, { 17135, 10, -4 }, { 809, 10, -4 }, { 1489, 10, -4 }, { 271, 10, -3 }, { 306, 10, -3 }, { 13094, 10, -4 }, { 1549, 10, -4 }, { 18643, 10, -4 }, { -2004, 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 "03429CB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 41494, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35546, 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 { "10608611 8 18337945792192866260", "10967382 1 18410852149098786230", "10980938 120 18408601465755214290", "11132069 177 18340474647556613320", "11471102 20 18411415090108910093", "11543360 7 15338545154524197896", "12032990 46 18334861597388493106", "12236239 1 17632573826067901933", "12251169 10 18411982472679447584", "12382932 28 18340203089458981074", "12390115 104 17838066153951300600", "13140716 1 18339357573754998626", "13221675 6 18410008827912036722", "13380535 21 18338803424073515454", "13380535 76 18413102870749469534", "13581323 91 17894912940330155566", "13583140 156 16806145735769985141", "13897977 150 18341043125006447892", "14178342 30 18052806229083747320", "14289901 80 16443070477844562193", "15196674 1 18411419544026977714", "15219456 202 18260265205506611245", "15309172 13 18411420596584063619", "15375462 189 18113891654901871450", "15653759 3 17530966869369769657", "15775835 57 18411704321933635874", "16945 1 18339636755192773118", "17844478 74 17894912914655446933", "18186145 218 18343582932310199860", "19026448 5 16271919407138312292", "193761 8 17833829756537915420", "200 152 18201428212817674183", "20510252 161 18200875067605118496", "20645477 70 18267291058954004463", "21267235 1 18410581724915101342", "21501502 16 18194681694667476806", "23184049 59 18410862053066602017", "2334 1 18194677301090071230", "23402539 116 18202556272206921221", "23463225 33 18408321116233774612", "23493267 7 17604139316574583785", "2748010 2 18267582584270179958", "5104073 3 18338790243298744450", "528886 8 18340197574805414490", "53812653 166 18342454897952336744", "58807428 26 18337096943647087978", "69090 78 18412258467299331735", "81228 2 17832409170361788195", "8809292 202 18334013917269088706" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30668, 10, -2 }, { 709, 10, -2 }, { 197, 10, -2 }, { 81, 10, -2 }, { 18, 10, -1 }, { 38, 10, -2 }, { -1, 10, -2 }, { -136, 10, -2 }, { 172, 10, -2 }, { -24, 10, -2 }, { -14, 10, -2 }, { 63, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 661941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1673, 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 "2011.09.13" }, value ivec { 1, 2, 7, 6, 3, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.53", "10 0.49", "11 0.06", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.37", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.45", "3 -0.57", "4 -0.55", "5 0.03", "6 0.03", "7 0.12", "8 0.05", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 4 5 6 7 8 9 rings", "6 5 7 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 36 } } }