PC-Compounds ::= { { id { id cid 17748379 }, 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 }, element { f, f, f, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 15, 15, 22, 6, 10, 13, 11, 13, 19, 17, 22, 37, 21, 25, 12, 15, 12, 14, 31, 16, 20, 21, 18, 32, 18, 19, 33, 34, 24, 35, 36, 23, 26, 27, 25, 38, 39, 28, 40, 29, 41, 30, 42, 30, 43, 44 }, order { single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 9564, 10, -4 }, { 25695, 10, -4 }, { 9593, 10, -4 }, { -43858, 10, -4 }, { 19388, 10, -4 }, { 28156, 10, -4 }, { -269, 10, -3 }, { -34974, 10, -4 }, { 75546, 10, -4 }, { 25248, 10, -4 }, { 39992, 10, -4 }, { 38791, 10, -4 }, { 5778, 10, -4 }, { 52225, 10, -4 }, { 17649, 10, -4 }, { 1686, 10, -4 }, { -21, 10, -1 }, { -11976, 10, -4 }, { -15893, 10, -4 }, { 52851, 10, -4 }, { 63749, 10, -4 }, { -45381, 10, -4 }, { -58859, 10, -4 }, { 6481, 10, -3 }, { 7577, 10, -3 }, { -6942, 10, -3 }, { -61224, 10, -4 }, { -82348, 10, -4 }, { -74151, 10, -4 }, { -84715, 10, -4 }, { 46569, 10, -4 }, { 848, 10, -3 }, { -15468, 10, -4 }, { -21938, 10, -4 }, { 44203, 10, -4 }, { 64026, 10, -4 }, { -37384, 10, -4 }, { 65537, 10, -4 }, { 85331, 10, -4 }, { -67788, 10, -4 }, { -53408, 10, -4 }, { -90571, 10, -4 }, { -76015, 10, -4 }, { -94782, 10, -4 } }, y { { -29928, 10, -4 }, { -38932, 10, -4 }, { -28434, 10, -4 }, { -14545, 10, -4 }, { -3028, 10, -4 }, { 7143, 10, -4 }, { -1093, 10, -3 }, { 7137, 10, -4 }, { 9806, 10, -4 }, { -15323, 10, -4 }, { 968, 10, -4 }, { -13035, 10, -4 }, { -406, 10, -4 }, { 8544, 10, -4 }, { -27959, 10, -4 }, { 12807, 10, -4 }, { 4825, 10, -4 }, { 15389, 10, -4 }, { -8031, 10, -4 }, { 21417, 10, -4 }, { 3239, 10, -4 }, { -2243, 10, -4 }, { 3214, 10, -4 }, { 28492, 10, -4 }, { 22295, 10, -4 }, { -4366, 10, -4 }, { 16035, 10, -4 }, { 876, 10, -4 }, { 21274, 10, -4 }, { 13698, 10, -4 }, { -20525, 10, -4 }, { 21254, 10, -4 }, { 25663, 10, -4 }, { -16972, 10, -4 }, { 26151, 10, -4 }, { -6706, 10, -4 }, { 16959, 10, -4 }, { 38533, 10, -4 }, { 27384, 10, -4 }, { -14356, 10, -4 }, { 22161, 10, -4 }, { -5022, 10, -4 }, { 31221, 10, -4 }, { 17771, 10, -4 } }, z { { 9166, 10, -4 }, { -2294, 10, -4 }, { -12581, 10, -4 }, { -55, 10, -3 }, { -187, 10, -4 }, { 36, 10, -3 }, { -534, 10, -4 }, { 678, 10, -4 }, { 6561, 10, -4 }, { -935, 10, -4 }, { -63, 10, -4 }, { -876, 10, -4 }, { 4, 10, -3 }, { 315, 10, -4 }, { -1619, 10, -4 }, { 831, 10, -4 }, { 472, 10, -4 }, { 1046, 10, -4 }, { -304, 10, -4 }, { -4904, 10, -4 }, { 5888, 10, -4 }, { 18, 10, -3 }, { 29, 10, -3 }, { -4396, 10, -4 }, { 1389, 10, -4 }, { 5347, 10, -4 }, { -4673, 10, -4 }, { 5445, 10, -4 }, { -4577, 10, -4 }, { 485, 10, -4 }, { -1399, 10, -4 }, { 129, 10, -3 }, { 1661, 10, -4 }, { -796, 10, -4 }, { -9485, 10, -4 }, { 10242, 10, -4 }, { 1684, 10, -4 }, { -8416, 10, -4 }, { 2026, 10, -4 }, { 9306, 10, -4 }, { -9065, 10, -4 }, { 939, 10, -3 }, { -8522, 10, -4 }, { 544, 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 "010ED19B00000001" }, { 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 { 859525, 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 18113899377057916465", "10050765 1 18122344575689699585", "10165383 225 18412544341008427192", "10319688 140 17416979322055677950", "10411042 1 17834114144416199574", "10835480 77 18335980883789855853", "10906281 52 18261125087670503161", "11135609 187 18411701001987642209", "11135926 11 18410562990272921175", "11315181 36 18273216392606390865", "11638347 137 16588016906023930768", "11719270 70 18411697677925392106", "12539765 74 18201448008074035212", "12838862 33 18341597231311262761", "13150687 139 18060430114410548766", "13248334 5 18266179423077585378", "13383665 225 17896904065852644524", "14040222 383 18269833267704001275", "14117953 113 18408328796189870652", "14461889 52 18187369843906893219", "14565420 104 18260264149076869970", "15183329 4 10375878475964854877", "15461852 350 17632572791260469453", "15840311 113 18410296882462082478", "15890870 6 18410858794004517548", "16989713 51 17487611060630507031", "16992610 120 18263094352948645756", "18335252 98 18409172117539662747", "18608769 82 18335983151484784089", "19301679 30 8141551002290363864", "19315958 150 18410578349756251623", "20157964 124 18410576158805829554", "20554085 129 18130495406147667394", "21033648 29 18269261543280087304", "21150785 3 14692572125887720593", "21315759 40 13118006596012117385", "21521721 280 18342178907559328952", "21781055 127 14635717372016366197", "22224240 67 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-2 }, { 2202, 10, -2 }, { 213, 10, -2 }, { -2, 10, -2 }, { -1845, 10, -2 }, { 199, 10, -2 }, { -394, 10, -2 }, { -47, 10, -2 }, { -6, 10, -2 }, { 8, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 126, 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 { 2999, 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 "2012.02.08" }, value ivec { 1, 19, 7, 11, 12, 10, 2, 5, 18, 13, 8, 4, 14, 20, 3, 16, 9, 15, 17, 6 } } } } }, 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 -0.34", "10 -0.33", "11 0.23", "12 -0.15", "13 0.29", "14 0.05", "15 1.2", "16 -0.15", "17 0.12", "18 -0.15", "19 0.16", "2 -0.34", "20 -0.15", "21 0.16", "22 0.54", "23 0.09", "24 -0.15", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.59", "6 -0.71", "7 -0.62", "8 -0.55", "9 -0.62" } }, { 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 { 6, 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 { "9", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "1 9 acceptor", "3 5 7 13 cation", "5 5 6 10 11 12 rings", "6 23 26 27 28 29 30 rings", "6 7 13 16 17 18 19 rings", "6 9 14 20 21 24 25 rings" } } }, count { heavy-atom 30, 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 2 } } }