PC-Compounds ::= { { id { id cid 51224009 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 11, 13, 10, 8, 9, 12, 10, 15, 16, 7, 11, 13, 10, 22, 23, 11, 24, 25, 26, 27, 28, 14, 17, 18, 29, 30, 31, 32, 33, 34, 19, 35, 20, 36, 21, 37, 21, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 61257, 10, -4 }, { 3446, 10, -4 }, { -23286, 10, -4 }, { -25431, 10, -4 }, { -46051, 10, -4 }, { 2349, 10, -4 }, { 15623, 10, -4 }, { -37944, 10, -4 }, { -19205, 10, -4 }, { -34914, 10, -4 }, { -439, 10, -3 }, { -27723, 10, -4 }, { 15788, 10, -4 }, { 26757, 10, -4 }, { -44083, 10, -4 }, { -59991, 10, -4 }, { 39777, 10, -4 }, { 24407, 10, -4 }, { 50446, 10, -4 }, { 35076, 10, -4 }, { 48095, 10, -4 }, { -43679, 10, -4 }, { -44048, 10, -4 }, { -20357, 10, -4 }, { -23862, 10, -4 }, { -31878, 10, -4 }, { -18346, 10, -4 }, { -3465, 10, -3 }, { -48938, 10, -4 }, { -33493, 10, -4 }, { -48655, 10, -4 }, { -64594, 10, -4 }, { -61158, 10, -4 }, { -65162, 10, -4 }, { 41842, 10, -4 }, { 14407, 10, -4 }, { 6054, 10, -3 }, { 331, 10, -2 } }, y { { -2551, 10, -3 }, { 654, 10, -3 }, { -1375, 10, -3 }, { 11997, 10, -4 }, { -17861, 10, -4 }, { 28845, 10, -4 }, { 25304, 10, -4 }, { 4791, 10, -4 }, { 15281, 10, -4 }, { -9679, 10, -4 }, { 17581, 10, -4 }, { 24173, 10, -4 }, { 12201, 10, -4 }, { 3101, 10, -4 }, { -31893, 10, -4 }, { -13545, 10, -4 }, { 7994, 10, -4 }, { -10638, 10, -4 }, { -853, 10, -4 }, { -19486, 10, -4 }, { -14593, 10, -4 }, { 456, 10, -3 }, { 9471, 10, -4 }, { 7188, 10, -4 }, { 24092, 10, -4 }, { 21691, 10, -4 }, { 29498, 10, -4 }, { 3105, 10, -3 }, { -38084, 10, -4 }, { -34543, 10, -4 }, { -33812, 10, -4 }, { -14994, 10, -4 }, { -3105, 10, -4 }, { -1977, 10, -3 }, { 18664, 10, -4 }, { -14828, 10, -4 }, { 31, 10, -2 }, { -30169, 10, -4 } }, z { { -3988, 10, -4 }, { 3624, 10, -4 }, { -117, 10, -4 }, { -6437, 10, -4 }, { 1415, 10, -4 }, { 4944, 10, -4 }, { 3404, 10, -4 }, { -4378, 10, -4 }, { 6397, 10, -4 }, { -86, 10, -3 }, { 5015, 10, -4 }, { -14233, 10, -4 }, { 2678, 10, -4 }, { 1069, 10, -4 }, { 4837, 10, -4 }, { 662, 10, -4 }, { 9, 10, -4 }, { 569, 10, -4 }, { -1556, 10, -4 }, { -995, 10, -4 }, { -2058, 10, -4 }, { -1373, 10, -3 }, { 3431, 10, -4 }, { 13719, 10, -4 }, { 11005, 10, -4 }, { -24067, 10, -4 }, { -16155, 10, -4 }, { -9241, 10, -4 }, { -2765, 10, -4 }, { 5316, 10, -4 }, { 14588, 10, -4 }, { 10482, 10, -4 }, { -222, 10, -3 }, { -6702, 10, -4 }, { 374, 10, -4 }, { 1361, 10, -4 }, { -2371, 10, -4 }, { -137, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030D9DC900000001" }, { 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 { 452152, 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 { 20297, 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 { "10616163 171 18198624337380474078", "108634 29 18261120703095177890", "11045515 52 18187649046799022364", "11197282 1 18412549790663101582", "11796584 16 18192706753183595242", "11809386 21 18040991787385307811", "12107183 9 18271822211571863729", "12596602 18 16128093481121304115", "12760667 363 18343017792498541919", "13103583 49 17703244991582639843", "13402501 40 18410856581442316815", "13533116 47 18129380583035294729", "13740256 8 18412546505038610328", "13911852 28 18196653115417957255", "13955234 65 17912926381036304601", "13989917 61 17472139952464535131", "14251731 5 18410575114965304799", "14790565 3 17547010728437266161", "14866123 147 18341619153752574953", "14931854 50 18114460076354113695", "15196674 1 18411981351650856634", "15352361 1 18411982476821693835", "193927 3 17917154905620017644", "20261772 1 17774999115757852494", "20281475 54 18413113835906666184", "20403669 9 18342745121735543223", "20871999 31 18261107439803118037", "21033650 10 17168422632506083252", "21054139 6 18114464466696653874", "21267235 1 18341338820788888582", "21713013 43 18114455691149735205", "221357 26 18408319999431917083", "221490 88 18410574028323008088", "22393880 68 18187638051523540194", "22950370 63 18412550915658884472", "23379529 103 18337113483212807403", "23559900 14 18410845586246930809", "2871803 45 18260824925412595467", "3004659 81 18259983756331404770", "314194 84 18131063883053987630", "329604 57 18409171021727033094", "3421961 26 18270399528459762785", "439807 62 18261114054068818539", "44062 13 18335416825164776789", "46194498 28 17677329549154263349", "465052 167 18201162138697193582", "5104073 3 18059289869112360440", "5365585 94 18261965119013271675", "54583773 228 18335993013489780174", "5486654 36 18411430496758007577", "7062679 13 18410291432159490003", "7970288 3 18413108346801545526", "9709674 26 18263081183560557131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40238, 10, -2 }, { 1356, 10, -2 }, { 351, 10, -2 }, { 81, 10, -2 }, { 209, 10, -2 }, { 36, 10, -2 }, { 13, 10, -2 }, { 1273, 10, -2 }, { 146, 10, -2 }, { -172, 10, -2 }, { -13, 10, -2 }, { -36, 10, -2 }, { -3, 10, -1 }, { 137, 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 { 830683, 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 { 2344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 109, 51, 152, 119, 95, 115, 125, 166, 68, 161, 113, 146, 94, 127, 18, 41, 183, 91, 57, 74, 8, 134, 130, 78, 165, 106, 19, 70, 13, 79, 73, 112, 32, 167, 150, 55, 27, 162, 118, 22, 182, 33, 163, 7, 179, 34, 110, 81, 63, 9, 172, 23, 62, 123, 97, 90, 49, 103, 76, 168, 56, 128, 44, 43, 126, 4, 65, 54, 117, 35, 181, 31, 156, 164, 155, 176, 102, 38, 45, 29, 173, 158, 61, 124, 71, 121, 177, 24, 133, 148, 137, 37, 59, 46, 157, 50, 120, 25, 72, 145, 6, 141, 69, 107, 66, 77, 143, 174, 53, 39, 89, 100, 160, 139, 170, 42, 16, 86, 171, 169, 10, 2, 87, 151, 40, 104, 178, 83, 21, 138, 5, 136, 28, 111, 93, 159, 85, 88, 84, 47, 92, 36, 58, 12, 3, 108, 147, 129, 75, 26, 52, 30, 154, 140, 15, 82, 132, 175, 149, 98, 80, 105, 116, 153, 180, 11, 135, 122, 14, 48, 64, 101, 142, 96, 20, 144, 60, 99, 67, 17, 114, 131 } } } } }, 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 { "25", "1 -0.18", "10 0.57", "11 0.3", "12 0.27", "13 0.43", "14 0.05", "15 0.3", "16 0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.18", "3 -0.57", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.81", "5 -0.66", "6 -0.34", "7 -0.34", "8 0.33", "9 0.45" } }, { 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 { "4", "1 3 acceptor", "1 4 cation", "5 2 6 7 11 13 rings", "6 14 17 18 19 20 21 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 } } }