PC-Compounds ::= { { id { id cid 56554170 }, 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 }, element { o, o, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 21, 22, 29, 23, 30, 9, 10, 13, 11, 12, 14, 14, 16, 14, 18, 18, 45, 46, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 39, 40, 41, 42, 17, 19, 18, 20, 22, 43, 23, 44, 24, 25, 23, 26, 47, 27, 48, 28, 49, 28, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -62486, 10, -4 }, { 60022, 10, -4 }, { 76155, 10, -4 }, { -26195, 10, -4 }, { 2174, 10, -4 }, { 21152, 10, -4 }, { 2298, 10, -3 }, { 44036, 10, -4 }, { -20274, 10, -4 }, { -17785, 10, -4 }, { -6269, 10, -4 }, { -3704, 10, -4 }, { -39771, 10, -4 }, { 16104, 10, -4 }, { -49485, 10, -4 }, { 34531, 10, -4 }, { 42804, 10, -4 }, { 36343, 10, -4 }, { 40635, 10, -4 }, { 56781, 10, -4 }, { -70986, 10, -4 }, { 54528, 10, -4 }, { 62613, 10, -4 }, { -69868, 10, -4 }, { -80754, 10, -4 }, { -78519, 10, -4 }, { -89405, 10, -4 }, { -88288, 10, -4 }, { 51026, 10, -4 }, { 8191, 10, -3 }, { -19692, 10, -4 }, { -26231, 10, -4 }, { -22134, 10, -4 }, { -17184, 10, -4 }, { -212, 10, -3 }, { -6849, 10, -4 }, { -4001, 10, -4 }, { 22, 10, -2 }, { -43211, 10, -4 }, { -40323, 10, -4 }, { -4634, 10, -3 }, { -49697, 10, -4 }, { 33903, 10, -4 }, { 63335, 10, -4 }, { 52937, 10, -4 }, { 38749, 10, -4 }, { -62605, 10, -4 }, { -81669, 10, -4 }, { -77698, 10, -4 }, { -97013, 10, -4 }, { -95035, 10, -4 }, { 57104, 10, -4 }, { 44451, 10, -4 }, { 45461, 10, -4 }, { 92744, 10, -4 }, { 79771, 10, -4 }, { 78124, 10, -4 } }, y { { -857, 10, -3 }, { 29566, 10, -4 }, { 734, 10, -3 }, { -14573, 10, -4 }, { -11462, 10, -4 }, { 2121, 10, -4 }, { -21633, 10, -4 }, { -31782, 10, -4 }, { -1485, 10, -4 }, { -25256, 10, -4 }, { -25, 10, -3 }, { -24816, 10, -4 }, { -15426, 10, -4 }, { -10287, 10, -4 }, { -761, 10, -3 }, { 3317, 10, -4 }, { -7834, 10, -4 }, { -20079, 10, -4 }, { 15747, 10, -4 }, { -6464, 10, -4 }, { 195, 10, -3 }, { 17192, 10, -4 }, { 6076, 10, -4 }, { 9472, 10, -4 }, { 5132, 10, -4 }, { 20179, 10, -4 }, { 15838, 10, -4 }, { 23361, 10, -4 }, { 4043, 10, -3 }, { 9805, 10, -4 }, { 86, 10, -4 }, { 6711, 10, -4 }, { -35061, 10, -4 }, { -24422, 10, -4 }, { 937, 10, -3 }, { -7, 10, -3 }, { -27421, 10, -4 }, { -32478, 10, -4 }, { -25859, 10, -4 }, { -12087, 10, -4 }, { 2864, 10, -4 }, { -11791, 10, -4 }, { 24119, 10, -4 }, { -14961, 10, -4 }, { -32653, 10, -4 }, { -40339, 10, -4 }, { 7157, 10, -4 }, { -693, 10, -4 }, { 25998, 10, -4 }, { 18315, 10, -4 }, { 31687, 10, -4 }, { 49484, 10, -4 }, { 41973, 10, -4 }, { 39309, 10, -4 }, { 10635, 10, -4 }, { 1511, 10, -4 }, { 19185, 10, -4 } }, z { { -249, 10, -3 }, { -4153, 10, -4 }, { 42, 10, -4 }, { -149, 10, -4 }, { -1356, 10, -4 }, { -2277, 10, -4 }, { 1341, 10, -4 }, { 4033, 10, -4 }, { -317, 10, -3 }, { -5689, 10, -4 }, { 2881, 10, -4 }, { 289, 10, -4 }, { -5519, 10, -4 }, { -725, 10, -4 }, { 318, 10, -3 }, { -17, 10, -2 }, { 416, 10, -4 }, { 1864, 10, -4 }, { -3196, 10, -4 }, { 1001, 10, -4 }, { -27, 10, -3 }, { -2627, 10, -4 }, { -527, 10, -4 }, { 11423, 10, -4 }, { -9703, 10, -4 }, { 13682, 10, -4 }, { -7446, 10, -4 }, { 4248, 10, -4 }, { -6267, 10, -4 }, { 12864, 10, -4 }, { -14029, 10, -4 }, { 961, 10, -4 }, { -3393, 10, -4 }, { -16626, 10, -4 }, { -348, 10, -4 }, { 13839, 10, -4 }, { 10947, 10, -4 }, { -4886, 10, -4 }, { -5598, 10, -4 }, { -15967, 10, -4 }, { 3675, 10, -4 }, { 13318, 10, -4 }, { -4813, 10, -4 }, { 2703, 10, -4 }, { -708, 10, -4 }, { 5286, 10, -4 }, { 19157, 10, -4 }, { -1883, 10, -3 }, { 22816, 10, -4 }, { -1479, 10, -3 }, { 6014, 10, -4 }, { -7267, 10, -4 }, { 2357, 10, -4 }, { -15635, 10, -4 }, { 11653, 10, -4 }, { 1968, 10, -3 }, { 17048, 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 "035EF2BA00000004" }, { 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 { 12521, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50783, 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 17894631436074637877", "10066227 112 18409446982255730013", "10280341 67 17986103235642461848", "10411042 1 18048594816995237746", "10554248 39 18131068187118030271", "10835480 77 18408604764796714227", "11315181 36 18343018875526346857", "11408170 253 18059866026270559049", "11456790 92 18334292093821783912", "11497681 19 10015589406253102835", "125118 31 18409731785067535265", "12539765 74 18343591741125257039", "12838862 33 18342162376050825872", "13248334 5 18124317104135937607", "14251757 52 18409166602126362955", "14347424 109 18334572404297945323", "14849402 71 18340771529135604337", "15183329 4 17846499215030709817", "15276724 80 18336823100985524261", "15461852 350 17489582377952345519", "1577012 14 18342735209367904687", "15840311 113 18335425626064573391", "16989713 51 16987985237917943439", "1754908 1 14996286937658331829", "1818759 1 11458424613522689120", "195137 175 18131352995221035345", "20105231 36 11602811373335765208", "20691028 202 18339921644462976677", "21130935 74 18187086148691189915", "21298829 104 18411139156093925909", "23569914 152 18057352568980577724", "23576562 1 17059476574323411489", "255183 451 17771355167142431902", "306946 40 16630231590078509458", "33532 11 9583522010230699725", "3633792 109 18272375239433931930", "3711267 37 18202010936289479897", "397830 11 17822588195812470331", "4073 2 18187087308063087507", "4169191 19 18412263914103664757", "4366758 26 18340778074481686345", "44555599 121 18342742901506450537", "504843 32 18130787898022506407", "5470011 282 11815890159466372907", "5718773 13 9511469905213671613", "5937810 71 16988571157108218849", "6009941 240 17967820466063585107", "6328613 192 18413953884828924321", "636775 8 8142091987189494920", "99344 41 18410855473361359807", "999808 66 10735866297831105757" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57487, 10, -2 }, { 2962, 10, -2 }, { 342, 10, -2 }, { 89, 10, -2 }, { 4056, 10, -2 }, { 119, 10, -2 }, { -15, 10, -2 }, { 2376, 10, -2 }, { -295, 10, -2 }, { -343, 10, -2 }, { 29, 10, -2 }, { 79, 10, -2 }, { 32, 10, -2 }, { -175, 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 { 1236096, 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 { 3168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 22, 79, 24, 52, 21, 71, 12, 19, 40, 65, 51, 59, 27, 36, 48, 76, 72, 69, 60, 61, 33, 55, 16, 46, 53, 15, 28, 74, 45, 39, 66, 9, 37, 67, 64, 11, 50, 78, 75, 62, 8, 54, 35, 58, 47, 68, 30, 42, 34, 41, 43, 18, 44, 7, 17, 14, 29, 6, 13, 73, 56, 49, 77, 25, 31, 57, 70, 32, 3, 26, 10, 20, 63, 23, 2, 5, 1, 38 } } } } }, 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 { "38", "1 -0.36", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "14 0.72", "15 0.28", "16 0.31", "18 0.41", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "4 -0.81", "43 0.15", "44 0.15", "45 0.4", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.62", "7 -0.62", "8 -0.9", "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 { 82, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 14 cation", "6 16 17 19 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 4 5 9 10 11 12 rings", "6 6 7 14 16 17 18 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 3 } } }