PC-Compounds ::= { { id { id cid 56846687 }, 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, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 24, 45, 26, 46, 5, 6, 12, 10, 11, 7, 8, 9, 27, 28, 10, 14, 11, 15, 13, 29, 30, 16, 17, 31, 32, 33, 18, 19, 20, 34, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 22, 40, 23, 41, 42, 43, 26, 26, 44 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 { { 49988, 10, -4 }, { 68178, 10, -4 }, { -6015, 10, -4 }, { -3831, 10, -3 }, { -16971, 10, -4 }, { 681, 10, -3 }, { -25555, 10, -4 }, { -19066, 10, -4 }, { 17455, 10, -4 }, { -36246, 10, -4 }, { -3001, 10, -3 }, { -7669, 10, -4 }, { 30974, 10, -4 }, { -23685, 10, -4 }, { -10597, 10, -4 }, { -44829, 10, -4 }, { -32148, 10, -4 }, { 34339, 10, -4 }, { 40097, 10, -4 }, { -32406, 10, -4 }, { -12953, 10, -4 }, { -43001, 10, -4 }, { -23751, 10, -4 }, { 46829, 10, -4 }, { 52588, 10, -4 }, { 55954, 10, -4 }, { 9758, 10, -4 }, { 6209, 10, -4 }, { 18477, 10, -4 }, { 14738, 10, -4 }, { -17347, 10, -4 }, { -7096, 10, -4 }, { 63, 10, -4 }, { -15508, 10, -4 }, { -2627, 10, -4 }, { -53205, 10, -4 }, { -4055, 10, -3 }, { 27205, 10, -4 }, { 37577, 10, -4 }, { -30941, 10, -4 }, { -652, 10, -3 }, { -49866, 10, -4 }, { -25707, 10, -4 }, { 596, 10, -2 }, { 42478, 10, -4 }, { 73137, 10, -4 } }, y { { 11213, 10, -4 }, { -6617, 10, -4 }, { -6065, 10, -4 }, { 6557, 10, -4 }, { -1783, 10, -4 }, { -8645, 10, -4 }, { -11269, 10, -4 }, { 11877, 10, -4 }, { 902, 10, -4 }, { -6589, 10, -4 }, { 15652, 10, -4 }, { -7766, 10, -4 }, { -1074, 10, -4 }, { -2506, 10, -3 }, { 21628, 10, -4 }, { -15985, 10, -4 }, { 29238, 10, -4 }, { 6049, 10, -4 }, { -10029, 10, -4 }, { -34248, 10, -4 }, { 35145, 10, -4 }, { -29696, 10, -4 }, { 38954, 10, -4 }, { 4214, 10, -4 }, { -1186, 10, -3 }, { -474, 10, -3 }, { -1903, 10, -3 }, { -7733, 10, -4 }, { -98, 10, -4 }, { 11324, 10, -4 }, { -12321, 10, -4 }, { 187, 10, -3 }, { -14309, 10, -4 }, { -28973, 10, -4 }, { 19218, 10, -4 }, { -12669, 10, -4 }, { 32477, 10, -4 }, { 13004, 10, -4 }, { -15649, 10, -4 }, { -44893, 10, -4 }, { 42666, 10, -4 }, { -36781, 10, -4 }, { 49478, 10, -4 }, { -18872, 10, -4 }, { 16904, 10, -4 }, { -13161, 10, -4 } }, z { { 22219, 10, -4 }, { 11095, 10, -4 }, { -13622, 10, -4 }, { 9925, 10, -4 }, { -5645, 10, -4 }, { -7507, 10, -4 }, { 4, 10, -4 }, { -3501, 10, -4 }, { -12894, 10, -4 }, { 7828, 10, -4 }, { 4462, 10, -4 }, { -27864, 10, -4 }, { -6481, 10, -4 }, { -1983, 10, -4 }, { -9054, 10, -4 }, { 13478, 10, -4 }, { 6636, 10, -4 }, { 503, 10, -3 }, { -12059, 10, -4 }, { 3778, 10, -4 }, { -6729, 10, -4 }, { 11524, 10, -4 }, { 1133, 10, -4 }, { 10965, 10, -4 }, { -6126, 10, -4 }, { 5387, 10, -4 }, { -9487, 10, -4 }, { 3422, 10, -4 }, { -23774, 10, -4 }, { -11174, 10, -4 }, { -30239, 10, -4 }, { -33028, 10, -4 }, { -32036, 10, -4 }, { -7979, 10, -4 }, { -15939, 10, -4 }, { 19589, 10, -4 }, { 12752, 10, -4 }, { 9388, 10, -4 }, { -21013, 10, -4 }, { 2229, 10, -4 }, { -11193, 10, -4 }, { 16064, 10, -4 }, { 2971, 10, -4 }, { -10574, 10, -4 }, { 24628, 10, -4 }, { 588, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363695F00000001" }, { 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 { 1046946, 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 { 40662, 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 { "10074138 170 18336275552779233449", "10319926 262 18340206276889600318", "10674148 151 14129324222575302143", "10928967 22 16733259046315847402", "10930396 42 18196345187077697225", "11370993 144 17703239411940086914", "11545043 162 18341049636625352570", "11595378 159 18335411374999140378", "12035758 1 18339380591170735265", "12422481 6 18129964350352373489", "12596602 18 17821727265169993128", "12788726 201 18117016535419534926", "12892183 10 18410851058478013950", "12930653 34 18339647732818393847", "13004483 165 18265341775399150463", "13140716 1 18339372962749680349", "13583140 156 18131066005206006502", "13675066 3 18130790045098984510", "14081887 123 18410301293694246599", "14178342 30 18334298630514075110", "14420673 8 18048885091874452934", "14844126 61 18334580148635507843", "14856354 85 18335991943246351278", "14950920 106 18261941999789132616", "150020 26 17987244343996136374", "15042514 8 18336277786093460071", "15188451 53 18187078502921064450", "15230672 131 17758692053218433278", "15324884 4 17413912853562426023", "15475509 35 16741459487567251515", "15950262 2 15336332735956708609", "17349148 13 17095525114911448562", "17780758 139 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17916293936196377559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51337, 10, -2 }, { 1237, 10, -2 }, { 389, 10, -2 }, { 167, 10, -2 }, { 2148, 10, -2 }, { 216, 10, -2 }, { -44, 10, -2 }, { -488, 10, -2 }, { 68, 10, -1 }, { -704, 10, -2 }, { 46, 10, -2 }, { 89, 10, -2 }, { -23, 10, -2 }, { 131, 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 { 1142064, 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 { 2731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 13, 18, 8, 19, 12, 14, 20, 9, 15, 4, 11, 16, 17, 6, 10, 3, 7, 5, 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 { "37", "1 -0.53", "10 0.31", "11 0.31", "12 0.37", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.08", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.45", "46 0.45", "5 0.1", "6 0.37", "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 { 4, 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 4 acceptor", "6 13 18 19 24 25 26 rings", "6 4 5 7 8 10 11 rings", "6 7 10 14 16 20 22 rings", "6 8 11 15 17 21 23 rings" } } }, count { heavy-atom 26, 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 18 } } }