PC-Compounds ::= { { id { id cid 63126287 }, 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 { s, o, o, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 15, 16, 12, 37, 12, 9, 10, 13, 15, 17, 7, 8, 11, 12, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 24347, 10, -4 }, { -45066, 10, -4 }, { -45447, 10, -4 }, { -7371, 10, -4 }, { 23488, 10, -4 }, { -33916, 10, -4 }, { -20994, 10, -4 }, { -30423, 10, -4 }, { -10301, 10, -4 }, { -19397, 10, -4 }, { -42538, 10, -4 }, { -42064, 10, -4 }, { 3259, 10, -4 }, { -55396, 10, -4 }, { 16823, 10, -4 }, { 37866, 10, -4 }, { 3558, 10, -3 }, { 49647, 10, -4 }, { 4545, 10, -3 }, { 59252, 10, -4 }, { 57201, 10, -4 }, { -22977, 10, -4 }, { -16777, 10, -4 }, { -27095, 10, -4 }, { -39125, 10, -4 }, { -13609, 10, -4 }, { -1322, 10, -4 }, { -16999, 10, -4 }, { -23016, 10, -4 }, { -45043, 10, -4 }, { -37264, 10, -4 }, { 3541, 10, -4 }, { 1487, 10, -4 }, { -53744, 10, -4 }, { -61729, 10, -4 }, { -61287, 10, -4 }, { -50297, 10, -4 }, { 51315, 10, -4 }, { 43951, 10, -4 }, { 68441, 10, -4 }, { 64784, 10, -4 } }, y { { 1731, 10, -3 }, { -20673, 10, -4 }, { -4948, 10, -4 }, { 6394, 10, -4 }, { -7029, 10, -4 }, { -163, 10, -4 }, { -7362, 10, -4 }, { 13629, 10, -4 }, { -7286, 10, -4 }, { 12962, 10, -4 }, { 1819, 10, -4 }, { -8576, 10, -4 }, { 6345, 10, -4 }, { 8989, 10, -4 }, { 4274, 10, -4 }, { 7197, 10, -4 }, { -551, 10, -3 }, { 10284, 10, -4 }, { -1546, 10, -3 }, { 257, 10, -4 }, { -12455, 10, -4 }, { -17749, 10, -4 }, { -2464, 10, -4 }, { 20379, 10, -4 }, { 18355, 10, -4 }, { -13531, 10, -4 }, { -11995, 10, -4 }, { 23255, 10, -4 }, { 7824, 10, -4 }, { -7748, 10, -4 }, { 7664, 10, -4 }, { 1595, 10, -3 }, { -1279, 10, -4 }, { 19336, 10, -4 }, { 9516, 10, -4 }, { 3874, 10, -4 }, { -26204, 10, -4 }, { 20187, 10, -4 }, { -25425, 10, -4 }, { 2439, 10, -4 }, { -20128, 10, -4 } }, z { { -12, 10, -2 }, { 1136, 10, -4 }, { -15363, 10, -4 }, { -5471, 10, -4 }, { -9692, 10, -4 }, { 5711, 10, -4 }, { 9935, 10, -4 }, { -139, 10, -4 }, { -1023, 10, -4 }, { -10741, 10, -4 }, { 1791, 10, -3 }, { -4195, 10, -4 }, { -15521, 10, -4 }, { 14393, 10, -4 }, { -9324, 10, -4 }, { 2299, 10, -4 }, { -3066, 10, -4 }, { 929, 10, -3 }, { -1361, 10, -4 }, { 10835, 10, -4 }, { 5586, 10, -4 }, { 1285, 10, -3 }, { 18827, 10, -4 }, { 7868, 10, -4 }, { -4849, 10, -4 }, { -9426, 10, -4 }, { 3144, 10, -4 }, { -13692, 10, -4 }, { -19733, 10, -4 }, { 22672, 10, -4 }, { 25564, 10, -4 }, { -20854, 10, -4 }, { -23224, 10, -4 }, { 11258, 10, -4 }, { 2333, 10, -3 }, { 673, 10, -3 }, { -505, 10, -3 }, { 13415, 10, -4 }, { -5419, 10, -4 }, { 16213, 10, -4 }, { 6886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C33B0F00000001" }, { 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 { 403113, 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 { 45798, 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 { "10498660 4 12823293507512788098", "10670039 82 14189311361015387560", "10803635 8 14851602185067832019", "11046707 91 16732701627831702028", "11128504 68 8790884073229161114", "11545043 162 17022620888108587153", "11796584 16 16008743602643872434", "12107183 9 17410788968617175650", "12236239 1 16845569816796319494", "12403259 118 16988846085694913577", "12507557 5 17060338535066826409", "12596602 18 17489584576268998474", "12616971 3 18041288733229831141", "12633257 1 18411989082555196248", "12730499 353 10951774118299884628", "12788726 201 12685629119306817614", "128620 24 13254802343043438950", "13544653 18 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 1452, 10, -2 }, { 16, 10, -1 }, { 141, 10, -2 }, { 472, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { 315, 10, -2 }, { -54, 10, -1 }, { 15, 10, -2 }, { 9, 10, -2 }, { -109, 10, -2 }, { -16, 10, -2 }, { -8, 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 { 872452, 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 { 2355, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 63, 34, 57, 54, 72, 73, 70, 12, 56, 35, 37, 18, 44, 16, 58, 31, 15, 49, 40, 42, 69, 60, 64, 28, 77, 68, 66, 51, 65, 29, 20, 11, 39, 2, 22, 8, 62, 13, 52, 55, 23, 9, 14, 61, 10, 53, 30, 48, 75, 45, 24, 43, 33, 71, 7, 47, 36, 21, 19, 6, 17, 5, 76, 32, 50, 59, 46, 67, 3, 27, 41, 74, 4, 26, 38, 25 } } } } }, 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 { "22", "1 -0.08", "10 0.27", "12 0.66", "13 0.45", "15 0.2", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.5", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "6 0.06", "9 0.27" } }, { 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 { 52, 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 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 12 anion", "5 1 5 15 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, 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 } } }