PC-Compounds ::= { { id { id cid 3670092 }, 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 }, element { cl, s, s, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 8, 10, 9, 14, 11, 7, 10, 11, 10, 13, 8, 9, 25, 26, 27, 28, 29, 12, 13, 15, 16, 17, 30, 31, 18, 32, 19, 33, 20, 21, 19, 34, 35, 22, 36, 23, 37, 24, 38, 24, 39 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 25, parity any, 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 }, conformers { { x { { -88346, 10, -4 }, { 15789, 10, -4 }, { -19944, 10, -4 }, { 2278, 10, -3 }, { 20724, 10, -4 }, { 38204, 10, -4 }, { 6995, 10, -4 }, { 5046, 10, -4 }, { -3071, 10, -4 }, { 26476, 10, -4 }, { 27336, 10, -4 }, { 40929, 10, -4 }, { 45751, 10, -4 }, { -28862, 10, -4 }, { 48739, 10, -4 }, { 5855, 10, -3 }, { -43767, 10, -4 }, { 61468, 10, -4 }, { 66366, 10, -4 }, { -50141, 10, -4 }, { -50971, 10, -4 }, { -63965, 10, -4 }, { -64796, 10, -4 }, { -71292, 10, -4 }, { 5847, 10, -4 }, { 8958, 10, -4 }, { -5136, 10, -4 }, { -1976, 10, -4 }, { -1358, 10, -4 }, { -26205, 10, -4 }, { -25599, 10, -4 }, { 45098, 10, -4 }, { 62528, 10, -4 }, { 67579, 10, -4 }, { 76288, 10, -4 }, { -44533, 10, -4 }, { -46013, 10, -4 }, { -68894, 10, -4 }, { -70375, 10, -4 } }, y { { -2438, 10, -4 }, { 2935, 10, -3 }, { 3275, 10, -4 }, { -17889, 10, -4 }, { 4492, 10, -4 }, { 16032, 10, -4 }, { 6396, 10, -4 }, { 21353, 10, -4 }, { 856, 10, -4 }, { 15572, 10, -4 }, { -7702, 10, -4 }, { -7659, 10, -4 }, { 4146, 10, -4 }, { -4131, 10, -4 }, { -19259, 10, -4 }, { 4099, 10, -4 }, { -371, 10, -3 }, { -19115, 10, -4 }, { -7467, 10, -4 }, { -14279, 10, -4 }, { 7244, 10, -4 }, { -13884, 10, -4 }, { 7641, 10, -4 }, { -2923, 10, -4 }, { 914, 10, -4 }, { 24042, 10, -4 }, { 25196, 10, -4 }, { 5755, 10, -4 }, { -9859, 10, -4 }, { 1147, 10, -4 }, { -1452, 10, -3 }, { -28438, 10, -4 }, { 13101, 10, -4 }, { -28094, 10, -4 }, { -7384, 10, -4 }, { -22859, 10, -4 }, { 15533, 10, -4 }, { -22187, 10, -4 }, { 16246, 10, -4 } }, z { { -752, 10, -4 }, { -97, 10, -3 }, { -6793, 10, -4 }, { -12198, 10, -4 }, { -6207, 10, -4 }, { 5135, 10, -4 }, { -10882, 10, -4 }, { -13264, 10, -4 }, { -754, 10, -4 }, { -222, 10, -4 }, { -7118, 10, -4 }, { -1162, 10, -4 }, { 4742, 10, -4 }, { 7088, 10, -4 }, { -14, 10, -2 }, { 10394, 10, -4 }, { 5128, 10, -4 }, { 4283, 10, -4 }, { 10169, 10, -4 }, { -1238, 10, -4 }, { 9706, 10, -4 }, { -3062, 10, -4 }, { 788, 10, -3 }, { 1495, 10, -4 }, { -20327, 10, -4 }, { -23142, 10, -4 }, { -12581, 10, -4 }, { 8984, 10, -4 }, { 749, 10, -4 }, { 16323, 10, -4 }, { 8355, 10, -4 }, { -5928, 10, -4 }, { 15018, 10, -4 }, { 4129, 10, -4 }, { 14588, 10, -4 }, { -4839, 10, -4 }, { 14682, 10, -4 }, { -8055, 10, -4 }, { 11482, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0038004C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 585002, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25478, 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 16702017599536869920", "10162869 55 17846206792309020861", "10165383 225 11167939174167929218", "106641 1 18272364287804838994", "10670039 82 15140951834672454559", "10688039 33 18187644678759039172", "11456790 92 18271257071338524833", "11719270 70 17989771089798107655", "11724838 91 17704067417289263879", "11796584 16 16443352004592872730", "12166972 35 18412547630441933241", "12516196 113 18410292501795945380", "12596602 18 17917711296662889282", "13533116 47 18410857693601268480", "13668630 136 14923947838351673083", "13673619 4 17676203559169145412", "13685833 64 18113899355487887458", "13914758 101 18335701620900553265", "14216079 64 18113896039968502323", "14251752 14 14996280314850059183", "14251764 18 18413109471982055197", "14347424 109 18412541029161413400", "14400156 96 18194955464542378797", "14790565 3 17325498095558138868", "15183329 4 13262394449669697279", "15301273 46 17775008960302533500", "15419008 47 17676478446193740005", "15475509 35 17604692397573783642", "15475509 84 17988646259786885312", "15961568 22 12247684863588628675", "17857418 61 18413390956049769511", "1979834 28 17846221033998724182", "20028762 73 18342738515944447430", "21150785 3 10881400928867543731", "21267235 1 18340205194979588022", "21304304 249 18335703828002313214", "21781051 124 15719688623258132481", "22224240 67 18201995547753622754", "23522609 53 18044970950100462076", "23559900 14 17313955250326446853", "23569943 247 17969499295523269435", "249057 25 18201450198819189713", "28498 318 17967810531746141519", "29717793 49 13839981093390333490", "3103668 31 17532362085729345853", "4073 2 18116155647948569867", "4325135 7 9727633904256426883", "4340502 62 16988563498427064526", "465052 167 18409728452979775414", "5104073 3 18270132330655633057", "5265222 85 12685107998599379193", "58260988 393 16486979453541563218", "59755656 215 17240478083449919003", "67856867 119 18201157775659306041", "99344 41 18272652325629195567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48765, 10, -2 }, { 2238, 10, -2 }, { 218, 10, -2 }, { 106, 10, -2 }, { 3068, 10, -2 }, { 9, 10, -1 }, { 6, 10, -2 }, { -914, 10, -2 }, { -591, 10, -2 }, { -258, 10, -2 }, { 32, 10, -2 }, { -34, 10, -2 }, { 11, 10, -2 }, { -32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1029403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 278, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 6, 10, 3, 13, 15, 20, 5, 2, 9, 19, 16, 18, 4, 11, 14, 17, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.65", "11 0.54", "12 0.09", "13 0.18", "14 0.37", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.37", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.46", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.42", "6 -0.63", "7 0.3", "8 0.23", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 46, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 4 acceptor", "5 2 5 7 8 10 rings", "6 12 13 15 16 18 19 rings", "6 17 20 21 22 23 24 rings", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }