PC-Compounds ::= { { id { id cid 70702447 }, 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, 42, 43, 44, 45, 46 }, element { o, o, o, o, 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, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 16, 17, 16, 18, 24, 23, 8, 10, 11, 7, 8, 25, 26, 9, 27, 28, 29, 30, 12, 31, 32, 13, 33, 14, 34, 35, 36, 37, 15, 16, 15, 38, 39, 18, 19, 20, 22, 40, 21, 41, 22, 23, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 4924, 10, -4 }, { 7775, 10, -4 }, { 25235, 10, -4 }, { 68234, 10, -4 }, { -33547, 10, -4 }, { -50266, 10, -4 }, { -42739, 10, -4 }, { -41185, 10, -4 }, { -52305, 10, -4 }, { -20654, 10, -4 }, { -399, 10, -2 }, { -44941, 10, -4 }, { -13381, 10, -4 }, { -33128, 10, -4 }, { -19727, 10, -4 }, { 602, 10, -4 }, { 18327, 10, -4 }, { 28349, 10, -4 }, { 21646, 10, -4 }, { 41691, 10, -4 }, { 45011, 10, -4 }, { 34988, 10, -4 }, { 58919, 10, -4 }, { 36071, 10, -4 }, { -552, 10, -2 }, { -58163, 10, -4 }, { -35134, 10, -4 }, { -37537, 10, -4 }, { -47068, 10, -4 }, { -339, 10, -2 }, { -59998, 10, -4 }, { -57444, 10, -4 }, { -16621, 10, -4 }, { -50328, 10, -4 }, { -37356, 10, -4 }, { -39981, 10, -4 }, { -51959, 10, -4 }, { -38191, 10, -4 }, { -144, 10, -2 }, { 13882, 10, -4 }, { 49829, 10, -4 }, { 37413, 10, -4 }, { 60918, 10, -4 }, { 41247, 10, -4 }, { 42896, 10, -4 }, { 31769, 10, -4 } }, y { { 529, 10, -4 }, { 13451, 10, -4 }, { 15332, 10, -4 }, { -894, 10, -3 }, { 10754, 10, -4 }, { -6839, 10, -4 }, { -18204, 10, -4 }, { 4893, 10, -4 }, { -29278, 10, -4 }, { 7459, 10, -4 }, { 19073, 10, -4 }, { -40403, 10, -4 }, { 12703, 10, -4 }, { 24616, 10, -4 }, { 21369, 10, -4 }, { 9202, 10, -4 }, { -3271, 10, -4 }, { 4205, 10, -4 }, { -14642, 10, -4 }, { 309, 10, -4 }, { -11062, 10, -4 }, { -18537, 10, -4 }, { -15126, 10, -4 }, { 22407, 10, -4 }, { -1064, 10, -3 }, { -3158, 10, -4 }, { -22294, 10, -4 }, { -14393, 10, -4 }, { 13078, 10, -4 }, { 182, 10, -3 }, { -25141, 10, -4 }, { -33463, 10, -4 }, { 621, 10, -4 }, { 21175, 10, -4 }, { -44964, 10, -4 }, { -36596, 10, -4 }, { -48228, 10, -4 }, { 31355, 10, -4 }, { 25698, 10, -4 }, { -20509, 10, -4 }, { 579, 10, -3 }, { -27421, 10, -4 }, { -24204, 10, -4 }, { 16296, 10, -4 }, { 2649, 10, -3 }, { 30951, 10, -4 } }, z { { 1246, 10, -4 }, { -1795, 10, -3 }, { 13543, 10, -4 }, { 1769, 10, -4 }, { 5188, 10, -4 }, { 12944, 10, -4 }, { 5954, 10, -4 }, { 16795, 10, -4 }, { 1522, 10, -4 }, { 3612, 10, -4 }, { -3179, 10, -4 }, { -5771, 10, -4 }, { -6979, 10, -4 }, { -13948, 10, -4 }, { -15828, 10, -4 }, { -8772, 10, -4 }, { 145, 10, -4 }, { 6326, 10, -4 }, { -722, 10, -3 }, { 5144, 10, -4 }, { -2223, 10, -4 }, { -8405, 10, -4 }, { -3454, 10, -4 }, { 19541, 10, -4 }, { 21965, 10, -4 }, { 6283, 10, -4 }, { 12711, 10, -4 }, { -2902, 10, -4 }, { 21113, 10, -4 }, { 24386, 10, -4 }, { -5102, 10, -4 }, { 10253, 10, -4 }, { 10967, 10, -4 }, { -1149, 10, -4 }, { 671, 10, -4 }, { -14757, 10, -4 }, { -8823, 10, -4 }, { -20775, 10, -4 }, { -24253, 10, -4 }, { -12055, 10, -4 }, { 9764, 10, -4 }, { -14178, 10, -4 }, { -9398, 10, -4 }, { 27014, 10, -4 }, { 12009, 10, -4 }, { 24872, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436D56F00000003" }, { 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 { 735356, 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 { 30447, 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 { "10042902 136 18336556022385774551", "11045977 3 18343299249847133561", "11135609 201 16913671531106482776", "11370993 144 18130515115562749089", "11497681 19 18127972125129237134", "11545043 162 18335139752408628032", "11552529 35 18273215305261993299", "11796584 16 17826227390158460154", "12236239 1 15285651937016646740", "12553582 1 17313110761024449401", "13083527 12 17973154312860579709", "13583140 156 18201714020809926413", "13782708 43 18408603652394975074", "14114206 34 16443062794760226933", "14251751 18 18410299107350352982", "14429380 30 18116441516962147859", "14950920 106 17775012297212703971", "15880784 105 18271249416925723827", "18222031 100 17822006544700821728", "18785283 64 18342453794705365784", "18927931 339 18113625556066296531", "19141452 34 18410583868836518033", "21033648 29 18267850701514212248", "23402539 116 16950572034465905998", "23559900 14 18261670368181833524", "23569914 152 12255503430902580490", "23622692 118 18259989309866400877", "397830 11 18270953640055875600", "5104073 3 18201992240459935482", "602551 16 17967535657780646402", "7495541 125 18411140221493462184", "8863177 126 18413670218944561274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46545, 10, -2 }, { 141, 10, -1 }, { 347, 10, -2 }, { 152, 10, -2 }, { 726, 10, -2 }, { 233, 10, -2 }, { -17, 10, -2 }, { 924, 10, -2 }, { -288, 10, -2 }, { -506, 10, -2 }, { 85, 10, -2 }, { -4, 10, -1 }, { -99, 10, -2 }, { 206, 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 { 973092, 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 { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 92, 91, 82, 83, 87, 34, 94, 72, 107, 77, 4, 96, 90, 79, 56, 17, 84, 99, 28, 50, 100, 111, 104, 76, 12, 106, 71, 58, 75, 14, 66, 101, 41, 69, 62, 31, 13, 81, 105, 65, 74, 110, 108, 68, 78, 11, 47, 40, 109, 23, 54, 73, 26, 102, 43, 39, 46, 49, 52, 98, 80, 60, 16, 67, 24, 57, 70, 18, 97, 86, 7, 42, 30, 9, 22, 48, 93, 27, 51, 61, 15, 32, 20, 45, 37, 21, 36, 103, 64, 6, 95, 1, 29, 38, 8, 53, 5, 89, 2, 25, 33, 63, 59, 44, 85, 55, 88, 10, 19, 35 } } } } }, 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 { "28", "1 -0.23", "10 0.21", "11 0.21", "13 0.09", "14 -0.15", "15 -0.15", "16 0.63", "17 0.08", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 0.42", "24 0.28", "3 -0.36", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.06", "5 -0.21", "8 0.49" } }, { 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 { 9, 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 { "6", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 17 18 19 20 21 22 rings", "6 5 10 11 13 14 15 rings" } } }, count { heavy-atom 24, 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 } } }