PC-Compounds ::= { { id { id cid 71305061 }, 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 }, element { f, f, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 20, 20, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 14, 18, 18, 18, 21, 15, 19, 25, 13, 19, 19, 40, 41, 22, 25, 42, 26, 29, 31, 14, 16, 17, 15, 32, 18, 33, 20, 21, 34, 35, 36, 22, 37, 23, 24, 24, 38, 39, 26, 27, 28, 43, 30, 44, 30, 45, 31 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 16, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 15, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 14, bottom 18, below 33, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -50996, 10, -4 }, { -51121, 10, -4 }, { -56773, 10, -4 }, { -42081, 10, -4 }, { -32093, 10, -4 }, { -30248, 10, -4 }, { 31644, 10, -4 }, { -24828, 10, -4 }, { -21472, 10, -4 }, { 18795, 10, -4 }, { 40991, 10, -4 }, { 84896, 10, -4 }, { -29126, 10, -4 }, { -40248, 10, -4 }, { -35404, 10, -4 }, { -17493, 10, -4 }, { -34938, 10, -4 }, { -46581, 10, -4 }, { -25479, 10, -4 }, { -4637, 10, -4 }, { -19772, 10, -4 }, { 5939, 10, -4 }, { -9197, 10, -4 }, { 3658, 10, -4 }, { 30536, 10, -4 }, { 42736, 10, -4 }, { 54903, 10, -4 }, { 65997, 10, -4 }, { 51999, 10, -4 }, { 646, 10, -2 }, { 75792, 10, -4 }, { -43822, 10, -4 }, { -2727, 10, -3 }, { -42439, 10, -4 }, { -27116, 10, -4 }, { -39812, 10, -4 }, { -2544, 10, -4 }, { -10991, 10, -4 }, { 11302, 10, -4 }, { -22181, 10, -4 }, { -17669, 10, -4 }, { 19653, 10, -4 }, { 56022, 10, -4 }, { 75659, 10, -4 }, { 50241, 10, -4 } }, y { { -4143, 10, -4 }, { -3151, 10, -4 }, { -1863, 10, -3 }, { -22984, 10, -4 }, { 29951, 10, -4 }, { -20704, 10, -4 }, { 2519, 10, -3 }, { -883, 10, -3 }, { -31936, 10, -4 }, { 8433, 10, -4 }, { -6378, 10, -4 }, { -26228, 10, -4 }, { 3977, 10, -4 }, { 1169, 10, -4 }, { -9025, 10, -4 }, { 12006, 10, -4 }, { 12094, 10, -4 }, { -13543, 10, -4 }, { -19727, 10, -4 }, { 6595, 10, -4 }, { 2467, 10, -3 }, { 13847, 10, -4 }, { 31924, 10, -4 }, { 26512, 10, -4 }, { 14188, 10, -4 }, { 5763, 10, -4 }, { 10464, 10, -4 }, { 2171, 10, -4 }, { -14159, 10, -4 }, { -10391, 10, -4 }, { -19123, 10, -4 }, { 10209, 10, -4 }, { -4943, 10, -4 }, { 6246, 10, -4 }, { 14745, 10, -4 }, { 21355, 10, -4 }, { -3218, 10, -4 }, { 41784, 10, -4 }, { 32741, 10, -4 }, { -40259, 10, -4 }, { -33019, 10, -4 }, { -859, 10, -4 }, { 20258, 10, -4 }, { 5627, 10, -4 }, { -23836, 10, -4 } }, z { { -911, 10, -3 }, { 24136, 10, -4 }, { 9816, 10, -4 }, { 25365, 10, -4 }, { -143, 10, -3 }, { 967, 10, -4 }, { 9293, 10, -4 }, { -18655, 10, -4 }, { -16423, 10, -4 }, { -1052, 10, -4 }, { -2779, 10, -4 }, { -202, 10, -3 }, { -12811, 10, -4 }, { -2547, 10, -4 }, { 7639, 10, -4 }, { -6761, 10, -4 }, { -24583, 10, -4 }, { 16934, 10, -4 }, { -11765, 10, -4 }, { -6656, 10, -4 }, { -1377, 10, -4 }, { -1166, 10, -4 }, { 4111, 10, -4 }, { 4216, 10, -4 }, { 399, 10, -3 }, { 2908, 10, -4 }, { 7579, 10, -4 }, { 6334, 10, -4 }, { -3817, 10, -4 }, { 539, 10, -4 }, { -872, 10, -4 }, { 2467, 10, -4 }, { 1374, 10, -3 }, { -3005, 10, -3 }, { -31805, 10, -4 }, { -21385, 10, -4 }, { -10809, 10, -4 }, { 8299, 10, -4 }, { 8639, 10, -4 }, { -10673, 10, -4 }, { -25761, 10, -4 }, { -5119, 10, -4 }, { 12103, 10, -4 }, { 9923, 10, -4 }, { -8428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0440076500000002" }, { 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 { 839994, 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 { 45671, 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 10519693519553061076", "10622 236 17341509101565077391", "11135609 12 18335423495286449856", "11552529 35 17056389252382031247", "117089 54 17970640798624382763", "12166972 35 17530690918285400732", "12403259 118 13182731585047118544", "12422481 6 17846230941992260620", "12633257 1 17274548731690112281", "12760667 363 18201711839050916588", "13103583 49 17632020856906332968", "13782708 43 18261669291093887080", "13941219 33 18343868835197654787", "14279260 333 18189330187778585018", "14950920 106 17202764937437649218", "15064986 266 18410573951035261196", "15064986 96 18130242479871976315", "15183329 4 13912322378982598082", "15684393 108 17822303388041598454", "16110190 28 18201722902860050308", "16994733 274 13469594113775541563", "17844677 252 18272649039741947428", "18927931 339 18342457019671585924", "19246450 95 17844546430545092057", "20281389 69 10231752306380159924", "20511986 3 10735875041925454476", "20771845 38 18201718401956851015", "21403212 168 18060146410466883299", "22122407 14 14692287412869523362", "23522609 53 17702684283581957632", "23559900 14 18270662260695507256", "23569914 2 14616902525365011467", "25025965 108 17985241029368454294", "25269216 80 15936417745001624107", "2838139 119 10807394973996639321", "3383291 50 18341035385876645207", "3711267 37 12966255334664134810", "4058900 60 17611453143959985517", "4073 2 18338233770272296136", "474113 269 18268146638737753631", "484985 159 18333732395253174049", "4938544 92 13470682642342986288", "497634 4 16370721534868876599", "5104073 3 17345749832303504802", "513202 73 18409735058054102729", "5372103 7 12246851356882062547", "5486654 36 18412548678213558336", "559249 180 18269829827092221100", "563151 74 14692304914628853604", "56633871 153 18271527627775028127", "57676310 167 18124038923767921113", "58260988 114 18041578965687336385", "6431902 208 18411416185969187710", "999808 66 18334583425537220858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56495, 10, -2 }, { 1796, 10, -2 }, { 345, 10, -2 }, { 166, 10, -2 }, { 3517, 10, -2 }, { 36, 10, -2 }, { 24, 10, -2 }, { -1369, 10, -2 }, { 334, 10, -2 }, { -93, 10, -2 }, { 16, 10, -2 }, { -359, 10, -2 }, { -75, 10, -2 }, { 217, 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 { 1236147, 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 { 303, 10, 0 } } } } }, 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 { 2, 16, 35, 32, 24, 12, 3, 23, 17, 34, 31, 25, 8, 13, 21, 19, 5, 11, 26, 14, 15, 9, 29, 20, 27, 7, 33, 30, 28, 6, 4, 1, 22, 18, 10 } } } } }, 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 { "39", "1 -0.34", "10 -0.55", "11 -0.62", "12 -0.56", "13 0.39", "14 0.34", "15 0.28", "16 -0.14", "18 1.02", "19 0.65", "2 -0.34", "20 -0.15", "21 0.19", "22 0.12", "23 -0.15", "24 -0.15", "25 0.54", "26 0.4", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.34", "30 0.07", "31 0.48", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.4", "41 0.4", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.19", "6 -0.43", "7 -0.57", "8 -0.7", "9 -0.85" } }, { 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 { 58, 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 10 donor", "1 11 acceptor", "1 12 acceptor", "1 7 acceptor", "1 9 donor", "3 8 9 19 cation", "6 11 26 27 28 29 30 rings", "6 16 20 21 22 23 24 rings", "6 6 8 13 14 15 19 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }