PC-Compounds ::= { { id { id cid 65060729 }, 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, 33, 34, 35, 36, 37 }, element { s, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 14, 13, 33, 13, 6, 7, 11, 10, 15, 8, 9, 13, 10, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 36, 37 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 10, bottom 12, below 20, parity any, 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, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -7607, 10, -4 }, { 12506, 10, -4 }, { 5538, 10, -4 }, { 22741, 10, -4 }, { -7648, 10, -4 }, { 25772, 10, -4 }, { 14198, 10, -4 }, { 3791, 10, -3 }, { 28658, 10, -4 }, { -22, 10, -3 }, { 35094, 10, -4 }, { 15542, 10, -4 }, { 13539, 10, -4 }, { -22183, 10, -4 }, { -20276, 10, -4 }, { -34425, 10, -4 }, { -31016, 10, -4 }, { -4489, 10, -3 }, { -4323, 10, -3 }, { 17373, 10, -4 }, { 36731, 10, -4 }, { 38896, 10, -4 }, { 47452, 10, -4 }, { 33753, 10, -4 }, { 19865, 10, -4 }, { 35631, 10, -4 }, { 41495, 10, -4 }, { 41112, 10, -4 }, { 33278, 10, -4 }, { 13455, 10, -4 }, { 25179, 10, -4 }, { 8033, 10, -4 }, { 4676, 10, -4 }, { -35793, 10, -4 }, { -29827, 10, -4 }, { -54449, 10, -4 }, { -51483, 10, -4 } }, y { { 18, 10, -3 }, { -26529, 10, -4 }, { -12799, 10, -4 }, { 7037, 10, -4 }, { 10934, 10, -4 }, { -6844, 10, -4 }, { 13171, 10, -4 }, { -11553, 10, -4 }, { -7771, 10, -4 }, { 8712, 10, -4 }, { 14674, 10, -4 }, { 28398, 10, -4 }, { -15357, 10, -4 }, { -796, 10, -4 }, { 5539, 10, -4 }, { -6739, 10, -4 }, { 5926, 10, -4 }, { -6214, 10, -4 }, { 3, 10, -3 }, { 11495, 10, -4 }, { -9709, 10, -4 }, { -22457, 10, -4 }, { -747, 10, -3 }, { -17297, 10, -4 }, { -806, 10, -3 }, { -141, 10, -4 }, { 10877, 10, -4 }, { 15467, 10, -4 }, { 24778, 10, -4 }, { 32316, 10, -4 }, { 32174, 10, -4 }, { 33045, 10, -4 }, { -31913, 10, -4 }, { -11632, 10, -4 }, { 10778, 10, -4 }, { -10753, 10, -4 }, { 338, 10, -4 } }, z { { 17144, 10, -4 }, { 3575, 10, -4 }, { -1302, 10, -3 }, { -4426, 10, -4 }, { -6299, 10, -4 }, { -818, 10, -4 }, { 5717, 10, -4 }, { -89, 10, -2 }, { 14176, 10, -4 }, { 4292, 10, -4 }, { -6044, 10, -4 }, { 4979, 10, -4 }, { -4097, 10, -4 }, { 7985, 10, -4 }, { -4332, 10, -4 }, { 1145, 10, -3 }, { -13488, 10, -4 }, { 2209, 10, -4 }, { -10103, 10, -4 }, { 16043, 10, -4 }, { -19652, 10, -4 }, { -7986, 10, -4 }, { -5383, 10, -4 }, { 16249, 10, -4 }, { 20666, 10, -4 }, { 17823, 10, -4 }, { -14077, 10, -4 }, { 308, 10, -3 }, { -9882, 10, -4 }, { -5054, 10, -4 }, { 8574, 10, -4 }, { 11519, 10, -4 }, { 1142, 10, -4 }, { 21044, 10, -4 }, { -23134, 10, -4 }, { 4693, 10, -4 }, { -17164, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0BF7900000014" }, { 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 { 642362, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4073, 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 18186804668996790695", "10498660 4 16443334369800209005", "10863032 1 17095523972175529282", "11370993 70 16805322206072059098", "11471102 20 18412263951771959221", "11578080 2 13337240580999311111", "11615757 297 18202003239717932695", "12236239 1 17203617003162378289", "12553582 1 18340493261617852731", "12707595 3 18411136917961926554", "13134695 92 18336812126958908576", "13296908 3 17967530194745886193", "14178342 30 18054221029950041728", "14251717 144 18342175578785483855", "15219456 202 18259703423752665317", "15375358 24 18040713692916993729", "15375462 189 17561083596777356299", "16752209 62 16200152050401404361", "16945 1 18342735221540097849", "1813 80 17631751369536949308", "18186145 218 17894632530700727537", "200 152 18272932696055005715", "20201158 50 18334016047182386403", "20645477 70 18412538834258557981", "21501502 16 18336831870754873745", "21639500 275 18270677683490043865", "22112679 90 16415203394789255065", "2255824 54 18059011812360313648", "22646028 28 17775005665440306943", "23419403 2 15579442543253660216", "23557571 272 17458915962965083147", "23559900 14 17458339737014619904", "238 59 18338788030757778421", "2748010 2 18119539974734634706", "296302 2 18260551134395926421", "3060560 45 18341613758666989564", "3286 77 17822560634337191018", "3323516 105 18334859437336460915", "3472631 163 16153421762385434831", "4340502 62 17843394335268668049", "474 4 16986574610715375136", "495365 180 18268973423535243281", "77492 1 17131840892944264257", "81228 2 17333935248665318521", "8272917 22 18271535251304873197", "9981440 41 13988936486201781190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37316, 10, -2 }, { 741, 10, -2 }, { 206, 10, -2 }, { 139, 10, -2 }, { 468, 10, -2 }, { 32, 10, -2 }, { -21, 10, -2 }, { -101, 10, -2 }, { 139, 10, -2 }, { -206, 10, -2 }, { -6, 10, -2 }, { 37, 10, -2 }, { -12, 10, -2 }, { 45, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7831, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2141, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 20, 41, 12, 34, 45, 27, 25, 36, 43, 26, 37, 31, 35, 13, 42, 5, 44, 29, 33, 39, 4, 38, 18, 14, 30, 32, 8, 28, 6, 46, 2, 47, 11, 15, 1, 24, 9, 40, 3, 17, 16, 21, 7, 22, 10, 23, 19 } } } } }, 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 -0.08", "10 0.2", "11 0.27", "13 0.66", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 -0.57", "6 0.33", "7 0.45" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 13 anion", "3 6 8 9 hydrophobe", "5 1 5 10 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }