PC-Compounds ::= { { id { id cid 57712258 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 5, 10, 6, 7, 10, 8, 9, 27, 10, 11, 11, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 12, 13, 14, 16, 28, 17, 29, 16, 17, 18, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 12012, 10, -4 }, { 27612, 10, -4 }, { 53551, 10, -4 }, { 3464, 10, -4 }, { -464, 10, -3 }, { 38582, 10, -4 }, { 29106, 10, -4 }, { 52062, 10, -4 }, { 42918, 10, -4 }, { 14659, 10, -4 }, { -6993, 10, -4 }, { -20509, 10, -4 }, { -30942, 10, -4 }, { -23172, 10, -4 }, { -467, 10, -2 }, { -44038, 10, -4 }, { -36268, 10, -4 }, { -60703, 10, -4 }, { 38201, 10, -4 }, { 38044, 10, -4 }, { 21539, 10, -4 }, { 27653, 10, -4 }, { 60116, 10, -4 }, { 53154, 10, -4 }, { 43716, 10, -4 }, { 44208, 10, -4 }, { 62594, 10, -4 }, { -29227, 10, -4 }, { -15262, 10, -4 }, { -5208, 10, -3 }, { -38218, 10, -4 }, { -62974, 10, -4 }, { -62215, 10, -4 }, { -67878, 10, -4 } }, y { { 22407, 10, -4 }, { 313, 10, -4 }, { -11062, 10, -4 }, { -1255, 10, -4 }, { 20774, 10, -4 }, { 8534, 10, -4 }, { -14191, 10, -4 }, { 3141, 10, -4 }, { -18767, 10, -4 }, { 558, 10, -3 }, { 7758, 10, -4 }, { 2841, 10, -4 }, { 11554, 10, -4 }, { -10626, 10, -4 }, { -6668, 10, -4 }, { 68, 10, -2 }, { -15382, 10, -4 }, { -1175, 10, -3 }, { 8531, 10, -4 }, { 18953, 10, -4 }, { -19639, 10, -4 }, { -16704, 10, -4 }, { 8733, 10, -4 }, { 472, 10, -3 }, { -17852, 10, -4 }, { -29371, 10, -4 }, { -14324, 10, -4 }, { 2209, 10, -3 }, { -17646, 10, -4 }, { 13676, 10, -4 }, { -25896, 10, -4 }, { -15084, 10, -4 }, { -2015, 10, -3 }, { -3973, 10, -4 } }, z { { 3117, 10, -4 }, { 444, 10, -4 }, { -3116, 10, -4 }, { 96, 10, -4 }, { 2815, 10, -4 }, { -4772, 10, -4 }, { -1361, 10, -4 }, { 1, 10, -3 }, { 3313, 10, -4 }, { 1022, 10, -4 }, { 1167, 10, -4 }, { 47, 10, -3 }, { -2662, 10, -4 }, { 2936, 10, -4 }, { -857, 10, -4 }, { -3325, 10, -4 }, { 2273, 10, -4 }, { -1572, 10, -4 }, { -15742, 10, -4 }, { -1468, 10, -4 }, { 4417, 10, -4 }, { -11945, 10, -4 }, { -4876, 10, -4 }, { 10815, 10, -4 }, { 14219, 10, -4 }, { 884, 10, -4 }, { 284, 10, -4 }, { -4724, 10, -4 }, { 5457, 10, -4 }, { -5809, 10, -4 }, { 421, 10, -3 }, { -11747, 10, -4 }, { 5293, 10, -4 }, { 1258, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03709E8200000001" }, { 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 { 383215, 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 { 35748, 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 { "10447042 23 18410284809810335382", "10835480 77 18409720768482157244", "10968037 39 18409169926014370510", "11045515 52 18186522072796895420", "11806522 49 18408887330515490560", "12107183 9 17688589355797431664", "12516196 113 18273493485423735928", "12555020 224 18338788005769040919", "12596602 18 16200146633762212267", "12670543 26 18260256435631578191", "13167823 11 18408321068773174798", "13288520 33 18411419518963821893", "13533116 47 18130223873566884241", "13685833 64 18409733988981720875", "13690532 89 18412263934681702353", "13740256 8 18411983580728327267", "13862211 1 18411979152575191350", "13955234 65 18126847337498034024", "14251752 14 17894902989413228901", "14251764 18 18272939328175477475", "14252887 29 17561372764230132124", "14350574 20 18333732451087624965", "14576447 43 18335704914865987118", "15188451 53 15697420244378245189", "15196674 1 18410292488699910499", "15352361 1 18411419505303531338", "17492 89 18195526979061189902", "17804303 29 18410856573110422845", "17834072 33 18410012160648266604", "17844677 252 18410299107303120628", "18222031 100 17846781818972084308", "19784866 240 18341620317155760313", "200 152 18273214196595889337", "20261772 1 17846774113975017350", "20281475 54 18411422786727572128", "20369508 70 18272087231869759000", "20374829 77 18408037390435777035", "20403669 9 18341899579902852719", "20645477 70 18410294679618976518", "20871999 31 18113894936278062269", "21250096 35 18413670205832416240", "21267235 1 18411708685462347910", "221357 26 18408035226299897517", "221490 88 18191030194913142667", "2215653 11 18410565198328871839", "22485316 2 18410292510385769536", "22950370 63 18411985745202057352", "23402539 116 18342735196387739037", "23403322 49 18410573976893923387", "23522609 53 18124909912843925225", "23557571 272 18128824049610422572", "23559900 14 18337946909026918089", "239999 70 18343869909905076806", "2871803 45 18333450924350059642", "3004659 81 18187082832764641130", "314194 84 18342737437822772551", "335352 9 18411135819442303325", "3421961 26 18342173414243624064", "351380 3 18272931630697758487", "4214541 1 18409167671315055413", "4325135 7 18333734650126854684", "46194498 28 17386286605120834693", "465052 167 18201725080092309358", "4921388 177 16226341403345905699", "5104073 3 18342174436334785480", "5283173 99 18188202087808892813", "559249 180 18336260133466903499", "59682541 35 18271795870579602906", "77779 3 18407761434439365644", "8863177 126 18043825397029564283", "9709674 26 18191023615487715715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35436, 10, -2 }, { 1287, 10, -2 }, { 203, 10, -2 }, { 66, 10, -2 }, { 72, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -6, 10, 0 }, { 12, 10, -1 }, { -66, 10, -2 }, { -18, 10, -2 }, { -2, 10, -2 }, { 2, 10, -2 }, { 9, 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 { 744381, 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 { 2023, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, 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 { "23", "1 0.18", "10 0.46", "11 0.46", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.82", "27 0.36", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.37", "8 0.27", "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 { 32, 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 { "7", "1 3 cation", "1 3 donor", "3 2 4 10 cation", "3 4 5 11 cation", "5 1 4 5 10 11 rings", "6 12 13 14 15 16 17 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 18, 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 } } }