PC-Compounds ::= { { id { id cid 1905415 }, 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, 39, 40, 41 }, element { o, o, o, o, n, n, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 16, 17, 22, 25, 7, 12, 16, 16, 17, 32, 10, 11, 9, 13, 14, 18, 26, 27, 13, 28, 14, 29, 15, 30, 31, 17, 19, 33, 34, 35, 20, 36, 21, 37, 22, 38, 23, 24, 39, 25, 40, 41 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 15, ltop 12, lbottom 17, right 19, rtop 36, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 37, right 21, rtop 38, rbottom 22, parity opposite, type planar } }, 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, 39, 40, 41 }, conformers { { x { { -8071, 10, -4 }, { -21861, 10, -4 }, { 22684, 10, -4 }, { 59862, 10, -4 }, { -15934, 10, -4 }, { 17, 10, -4 }, { -29745, 10, -4 }, { -56201, 10, -4 }, { -70412, 10, -4 }, { -3276, 10, -3 }, { -39767, 10, -4 }, { -5986, 10, -4 }, { -46051, 10, -4 }, { -53058, 10, -4 }, { 7975, 10, -4 }, { -13379, 10, -4 }, { 11218, 10, -4 }, { -7469, 10, -3 }, { 18123, 10, -4 }, { 3202, 10, -3 }, { 42057, 10, -4 }, { 55928, 10, -4 }, { 66544, 10, -4 }, { 78042, 10, -4 }, { 73445, 10, -4 }, { -71932, 10, -4 }, { -77001, 10, -4 }, { -2542, 10, -3 }, { -37896, 10, -4 }, { -48392, 10, -4 }, { -60861, 10, -4 }, { 1818, 10, -4 }, { -73716, 10, -4 }, { -85149, 10, -4 }, { -68578, 10, -4 }, { 16187, 10, -4 }, { 35811, 10, -4 }, { 39762, 10, -4 }, { 6626, 10, -3 }, { 88384, 10, -4 }, { 78291, 10, -4 } }, y { { 15903, 10, -4 }, { -28754, 10, -4 }, { -20014, 10, -4 }, { -4012, 10, -4 }, { -6065, 10, -4 }, { -23734, 10, -4 }, { -1719, 10, -4 }, { 6604, 10, -4 }, { 11076, 10, -4 }, { 10656, 10, -4 }, { -9992, 10, -4 }, { 3905, 10, -4 }, { 14838, 10, -4 }, { -581, 10, -3 }, { -1254, 10, -4 }, { -20027, 10, -4 }, { -15657, 10, -4 }, { 188, 10, -2 }, { 7517, 10, -4 }, { 356, 10, -3 }, { 12479, 10, -4 }, { 8882, 10, -4 }, { 17426, 10, -4 }, { 9172, 10, -4 }, { -3779, 10, -4 }, { 17348, 10, -4 }, { 2406, 10, -4 }, { 17099, 10, -4 }, { -19317, 10, -4 }, { 24461, 10, -4 }, { -12219, 10, -4 }, { -33738, 10, -4 }, { 12645, 10, -4 }, { 21903, 10, -4 }, { 27784, 10, -4 }, { 18217, 10, -4 }, { -6442, 10, -4 }, { 23117, 10, -4 }, { 28227, 10, -4 }, { 12273, 10, -4 }, { -13431, 10, -4 } }, z { { 2735, 10, -4 }, { -3011, 10, -4 }, { 1185, 10, -4 }, { 471, 10, -4 }, { -344, 10, -4 }, { 377, 10, -4 }, { -1022, 10, -4 }, { -2317, 10, -4 }, { -3018, 10, -4 }, { -6542, 10, -4 }, { 3863, 10, -4 }, { 937, 10, -4 }, { -7193, 10, -4 }, { 321, 10, -3 }, { 713, 10, -4 }, { -916, 10, -4 }, { 83, 10, -3 }, { 9435, 10, -4 }, { 538, 10, -4 }, { 489, 10, -4 }, { 314, 10, -4 }, { 106, 10, -4 }, { -477, 10, -4 }, { -474, 10, -4 }, { 111, 10, -4 }, { -11891, 10, -4 }, { -4363, 10, -4 }, { -11252, 10, -4 }, { 9067, 10, -4 }, { -11672, 10, -4 }, { 7231, 10, -4 }, { 248, 10, -4 }, { 18442, 10, -4 }, { 8548, 10, -4 }, { 10816, 10, -4 }, { 463, 10, -4 }, { 239, 10, -4 }, { 33, 10, -3 }, { -865, 10, -4 }, { -854, 10, -4 }, { 334, 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 "001D130700000001" }, { 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 { 863858, 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 { 45672, 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 { "10 15 17967533450616121769", "10050765 1 18122061996621349320", "10165383 225 18411981348010250937", "10411042 1 17760931041181603651", "106641 1 12757156787869817340", "11135609 99 8285898182766185649", "11315181 36 17203332255383470256", "11524674 6 17560801060854216054", "12236239 1 17894910763404254664", "12788726 201 17846499179816734920", "12838862 33 18338498798943816276", "13533116 47 17917429788302294846", "14251764 18 18334009497784385027", "14856354 85 16008754631882966379", "14933364 13 18333168379995200404", "15183329 4 18272655641074487488", "15716309 27 10953457431588587944", "15778101 99 18411138060771698731", "15849732 13 17967252005203029084", "15927050 60 18334853939573854458", "18608769 82 18338519741963896555", "19611394 137 17751092507960921971", "20281389 69 18186235130679841780", "20621476 66 18335703875262368476", "21033648 29 18339631365399493120", "21150785 3 16845289445573671101", "21236236 1 18340203115023589223", "21279426 13 18412548695931192302", "21585482 111 18266179418983169137", "22224240 67 17967531281193186187", "23402539 116 18342171215641926476", "23559900 14 18201150074946507424", "2838139 119 18409722976057924181", "3004659 81 18335139805108316968", "3009799 131 17060618910737494584", "335352 9 18411417336503614612", "350125 39 18409445878027317160", "3545911 37 18409165510830272556", "4073 2 17896041108971605290", "4093350 32 17346039965570599374", "437795 83 18263911165307873701", "445580 204 17560527214034854537", "5104073 3 18188216408142104419", "5385378 56 18336266738805039930", "5758199 1 18412826867845729273", "59682541 35 18040160630390043825", "59755656 215 18412547583571241638", "59755656 520 18336256916283438455", "6669772 16 18131074805151417870", "7226269 152 18273216408499019120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48105, 10, -2 }, { 2123, 10, -2 }, { 225, 10, -2 }, { 7, 10, -1 }, { 1533, 10, -2 }, { 121, 10, -2 }, { -1, 10, -2 }, { -1235, 10, -2 }, { -1, 10, 0 }, { -113, 10, -2 }, { 1, 10, -2 }, { -55, 10, -2 }, { -13, 10, -2 }, { -15, 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 { 1048673, 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 { 2583, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "35", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.62", "13 -0.15", "14 -0.15", "15 0.03", "16 0.69", "17 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.11", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.01", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "5 -0.24", "6 -0.49", "7 0.12", "8 -0.14", "9 0.14" } }, { 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 { 44, 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 { "9", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 4 22 23 24 25 rings", "6 5 6 12 15 16 17 rings", "6 7 8 10 11 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }