PC-Compounds ::= { { id { id cid 68985691 }, 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, 38 }, element { o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 20 }, aid2 { 9, 10, 12, 20, 16, 18, 16, 17, 19, 37, 38, 7, 8, 9, 21, 8, 22, 23, 24, 25, 26, 27, 11, 12, 13, 28, 14, 15, 16, 15, 29, 30, 18, 19, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, 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, double, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -23475, 10, -4 }, { -31024, 10, -4 }, { 31432, 10, -4 }, { 28409, 10, -4 }, { 51899, 10, -4 }, { -38651, 10, -4 }, { -4887, 10, -3 }, { -44086, 10, -4 }, { -24584, 10, -4 }, { -14141, 10, -4 }, { -7, 10, -2 }, { -17931, 10, -4 }, { 8951, 10, -4 }, { -828, 10, -3 }, { 5161, 10, -4 }, { 22853, 10, -4 }, { 41732, 10, -4 }, { 43612, 10, -4 }, { 51737, 10, -4 }, { -34047, 10, -4 }, { -41784, 10, -4 }, { -58912, 10, -4 }, { -45702, 10, -4 }, { -37734, 10, -4 }, { -50917, 10, -4 }, { -17999, 10, -4 }, { -21371, 10, -4 }, { 2185, 10, -4 }, { -1049, 10, -3 }, { 12389, 10, -4 }, { 5211, 10, -3 }, { 49806, 10, -4 }, { 61748, 10, -4 }, { -31499, 10, -4 }, { -29446, 10, -4 }, { -4489, 10, -3 }, { 58985, 10, -4 }, { 42986, 10, -4 } }, y { { 6092, 10, -4 }, { -19364, 10, -4 }, { -13898, 10, -4 }, { 7079, 10, -4 }, { 25847, 10, -4 }, { 2321, 10, -3 }, { 17261, 10, -4 }, { 31318, 10, -4 }, { 18332, 10, -4 }, { -2835, 10, -4 }, { 885, 10, -4 }, { -15609, 10, -4 }, { -8168, 10, -4 }, { -24664, 10, -4 }, { -20942, 10, -4 }, { -4325, 10, -4 }, { 4884, 10, -4 }, { -784, 10, -3 }, { 15333, 10, -4 }, { -32596, 10, -4 }, { 25799, 10, -4 }, { 1588, 10, -3 }, { 9708, 10, -4 }, { 33217, 10, -4 }, { 39385, 10, -4 }, { 25752, 10, -4 }, { 16986, 10, -4 }, { 10836, 10, -4 }, { -3474, 10, -3 }, { -28269, 10, -4 }, { -13717, 10, -4 }, { 19983, 10, -4 }, { 10906, 10, -4 }, { -34035, 10, -4 }, { -40142, 10, -4 }, { -33871, 10, -4 }, { 32762, 10, -4 }, { 30798, 10, -4 } }, z { { 9668, 10, -4 }, { 1444, 10, -4 }, { -4135, 10, -4 }, { 3759, 10, -4 }, { -6395, 10, -4 }, { 3025, 10, -4 }, { -6212, 10, -4 }, { -8374, 10, -4 }, { 2429, 10, -4 }, { 5336, 10, -4 }, { 505, 10, -3 }, { 1212, 10, -4 }, { 637, 10, -4 }, { -3199, 10, -4 }, { -3488, 10, -4 }, { 339, 10, -4 }, { 136, 10, -3 }, { -3433, 10, -4 }, { 3914, 10, -4 }, { -2937, 10, -4 }, { 13061, 10, -4 }, { -2396, 10, -4 }, { -133, 10, -2 }, { -16938, 10, -4 }, { -6008, 10, -4 }, { 7086, 10, -4 }, { -7987, 10, -4 }, { 8365, 10, -4 }, { -6547, 10, -4 }, { -6989, 10, -4 }, { -6568, 10, -4 }, { 13648, 10, -4 }, { 445, 10, -3 }, { -13492, 10, -4 }, { 3534, 10, -4 }, { -2087, 10, -4 }, { -3962, 10, -4 }, { -6288, 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 "041CA35B00000001" }, { 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 { 567298, 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 { 3045, 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 { "10014705 185 18408887334378045288", "10411042 1 17762617695807040707", "10498660 4 18341900692716159136", "10670039 82 18192447470635921140", "11961588 58 18335406955593869457", "12107183 9 18190729840072894386", "12390115 104 18271262576299427400", "12403259 415 18339092496604630241", "12403260 363 18053094025946531320", "12769317 202 18051397479800908337", "12788726 201 18191013706703154899", "12969540 114 18117263775660549885", "13103583 49 10810206378622961133", "14123255 52 18337670789642108889", "14142880 1 18260259776641458759", "14251764 30 10663518444817634613", "14790565 3 18054236431893559137", "15196674 1 18412829105618505970", "16087824 20 18411416238442835847", "17834072 32 18410296878278261056", "20510252 161 18201163246957141498", "20602899 9 15482376587370256143", "20645477 56 18336553724271913097", "20715895 44 18266172825453476208", "21521721 280 18341053996323431817", "22182313 1 18196394553827864247", "23227448 37 18410573994000284125", "23558518 356 18260554462732415026", "23559900 14 18059014974152588638", "283562 15 18336261366339367211", "2838139 119 18262231101963694213", "314194 84 8862067568329378809", "335352 9 18267585711449710678", "350125 39 18340774865776197017", "5104073 3 18413109476862813258", "53917941 68 18336532846984370821", "6327066 14 18335697213330885941", "633830 44 17386017160875098514", "7808743 9 18409163311759921209", "7970288 3 9438815284725942957" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38402, 10, -2 }, { 1108, 10, -2 }, { 375, 10, -2 }, { 79, 10, -2 }, { 654, 10, -2 }, { 32, 10, -2 }, { 1, 10, -2 }, { -955, 10, -2 }, { 162, 10, -2 }, { -415, 10, -2 }, { 78, 10, -2 }, { -21, 10, -2 }, { -18, 10, -2 }, { 42, 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 { 818408, 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 { 2167, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 25, 19, 14, 6, 11, 27, 16, 13, 23, 3, 18, 24, 22, 28, 17, 29, 5, 15, 9, 2, 10, 8, 7, 21, 12, 4, 26 } } } } }, 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 { "31", "1 -0.36", "10 0.08", "11 -0.15", "12 0.08", "13 0.05", "14 -0.15", "15 -0.15", "16 0.43", "17 0.05", "18 -0.01", "19 0.45", "2 -0.36", "20 0.28", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "37 0.36", "38 0.36", "4 -0.57", "5 -0.99", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.38" } }, { 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 { 66, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 5 cation", "1 5 donor", "5 3 4 16 17 18 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 20, 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 } } }