PC-Compounds ::= { { id { id cid 56395343 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { f, o, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 29, 22, 7, 8, 11, 9, 10, 12, 14, 22, 47, 24, 25, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 15, 16, 42, 43, 17, 18, 44, 20, 21, 19, 45, 19, 46, 48, 24, 49, 25, 50, 23, 26, 51, 52, 53, 54, 27, 28, 29, 55, 30, 56, 31, 31, 57, 58 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 23025, 10, -4 }, { 47081, 10, -4 }, { -2491, 10, -3 }, { 2299, 10, -4 }, { 24916, 10, -4 }, { -77936, 10, -4 }, { -18502, 10, -4 }, { -15028, 10, -4 }, { -7203, 10, -4 }, { -3623, 10, -4 }, { -36027, 10, -4 }, { 1527, 10, -3 }, { 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}, { 22204, 10, -4 }, { 814, 10, -3 }, { 31581, 10, -4 }, { 17054, 10, -4 }, { 7437, 10, -4 }, { 29542, 10, -4 }, { 4483, 10, -4 }, { 21918, 10, -4 }, { 42351, 10, -4 }, { -4469, 10, -4 }, { 27102, 10, -4 }, { 47537, 10, -4 }, { 39912, 10, -4 }, { 1057, 10, -4 }, { -18285, 10, -4 }, { 138, 10, -4 }, { -12855, 10, -4 }, { -7598, 10, -4 }, { -26075, 10, -4 }, { -2498, 10, -3 }, { -2922, 10, -3 }, { -31963, 10, -4 }, { -40445, 10, -4 }, { -43186, 10, -4 }, { -47428, 10, -4 }, { 28112, 10, -4 }, { 14551, 10, -4 }, { 82, 10, -4 }, { 3445, 10, -4 }, { 40241, 10, -4 }, { 35312, 10, -4 }, { 10717, 10, -4 }, { 24095, 10, -4 }, { 1261, 10, -3 }, { -1843, 10, -4 }, { 13852, 10, -4 }, { -357, 10, -4 }, { 48416, 10, -4 }, { 219, 10, -2 }, { 57505, 10, -4 }, { 5961, 10, -4 }, { 43963, 10, -4 }, { 11787, 10, -4 }, { -22927, 10, -4 }, { -13859, 10, -4 }, { -12471, 10, -4 }, { -3791, 10, -4 }, { -36902, 10, -4 }, { -23846, 10, -4 }, { -2875, 10, -3 }, { -4862, 10, -3 }, { -56165, 10, -4 } }, z { { 21246, 10, -4 }, { -9918, 10, -4 }, { -343, 10, -4 }, { 1011, 10, -4 }, { -6238, 10, -4 }, { -4768, 10, -4 }, { -11975, 10, -4 }, { 7203, 10, -4 }, { -7653, 10, -4 }, { 1217, 10, -3 }, { -4569, 10, -4 }, { 2599, 10, -4 }, { 7129, 10, -4 }, { -975, 10, -4 }, { 7848, 10, -4 }, { 2958, 10, -4 }, { 701, 10, -4 }, { 952, 10, -3 }, { 5949, 10, -4 }, { -1798, 10, -4 }, { 3854, 10, -4 }, { -10277, 10, -4 }, { -15431, 10, -4 }, { -5498, 10, -4 }, { -99, 10, -4 }, { -7651, 10, -4 }, { 341, 10, -3 }, { -11501, 10, -4 }, { 10619, 10, -4 }, { -4291, 10, -4 }, { 6767, 10, -4 }, { -17614, 10, -4 }, { -18782, 10, -4 }, { 987, 10, -4 }, { 16022, 10, -4 }, { -2345, 10, -4 }, { -16626, 10, -4 }, { 16997, 10, -4 }, { 19732, 10, -4 }, { -12271, 10, -4 }, { -9215, 10, -4 }, { 11201, 10, -4 }, { 15466, 10, -4 }, { 1075, 10, -3 }, { -1792, 10, -4 }, { 1362, 10, -3 }, { -7166, 10, -4 }, { 7263, 10, -4 }, { -2642, 10, -4 }, { 7499, 10, -4 }, { -25942, 10, -4 }, { -15622, 10, -4 }, { -9274, 10, -4 }, { 4, 10, -2 }, { 6518, 10, -4 }, { -20088, 10, -4 }, { -7284, 10, -4 }, { 12383, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035C864F00000001" }, { 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 { 965928, 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 { 45674, 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 { "10050765 1 18412262797275725841", "10319688 140 18412262860860796243", "11135609 149 18337090307864534981", "11204353 107 18196379332116315791", "11409948 41 18197761384900775751", "114674 6 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"2019.06.18" }, value fval { 129452, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 57, 42, 129, 136, 49, 111, 37, 113, 59, 61, 85, 122, 12, 94, 133, 34, 125, 97, 52, 76, 98, 116, 117, 126, 81, 79, 137, 91, 80, 127, 95, 110, 100, 130, 74, 69, 101, 3, 82, 87, 132, 120, 123, 40, 65, 19, 63, 139, 70, 134, 33, 112, 75, 54, 10, 107, 48, 105, 29, 47, 50, 23, 55, 102, 31, 39, 32, 109, 71, 26, 36, 22, 67, 114, 28, 64, 41, 96, 60, 131, 104, 14, 17, 108, 115, 118, 77, 38, 35, 83, 73, 106, 128, 25, 62, 93, 66, 13, 6, 90, 18, 27, 138, 24, 58, 21, 8, 7, 99, 84, 45, 86, 11, 4, 44, 135, 16, 30, 119, 89, 68, 124, 20, 103, 92, 56, 46, 9, 5, 53, 43, 15, 51, 88, 2, 78, 72 } } } } }, 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 { "44", "1 -0.19", "10 0.37", "11 0.27", "12 0.1", "13 0.14", "14 0.12", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.57", "23 0.2", "24 0.16", "25 0.16", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.81", "30 -0.15", "31 -0.15", "4 -0.84", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 92, 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 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "1 6 acceptor", "6 12 14 15 17 18 19 rings", "6 26 27 28 29 30 31 rings", "6 3 4 7 8 9 10 rings", "6 6 16 20 21 24 25 rings" } } }, count { heavy-atom 31, 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 3 } } }