PC-Compounds ::= { { id { id cid 52542776 }, 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 }, element { cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 19, 12, 16, 8, 9, 10, 12, 15, 6, 7, 12, 21, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 11, 30, 31, 13, 14, 32, 33, 34, 35, 36, 37, 38, 16, 17, 18, 19, 39, 20, 40, 20, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41 }, conformers { { x { { 62177, 10, -4 }, { 19203, 10, -4 }, { -34282, 10, -4 }, { 14017, 10, -4 }, { -6421, 10, -4 }, { -12712, 10, -4 }, { -13817, 10, -4 }, { -27837, 10, -4 }, { -28902, 10, -4 }, { -4878, 10, -3 }, { -56391, 10, -4 }, { 8518, 10, -4 }, { -53255, 10, -4 }, { -7153, 10, -3 }, { 27821, 10, -4 }, { 32585, 10, -4 }, { 37145, 10, -4 }, { 46311, 10, -4 }, { 50824, 10, -4 }, { 55325, 10, -4 }, { -8115, 10, -4 }, { -10677, 10, -4 }, { -8149, 10, -4 }, { -10039, 10, -4 }, { -11863, 10, -4 }, { -299, 10, -2 }, { -31815, 10, -4 }, { -33558, 10, -4 }, { -30946, 10, -4 }, { -52258, 10, -4 }, { -51599, 10, -4 }, { -53218, 10, -4 }, { -42635, 10, -4 }, { -58861, 10, -4 }, { -5596, 10, -3 }, { -73963, 10, -4 }, { -7666, 10, -3 }, { -7555, 10, -3 }, { 33584, 10, -4 }, { 49896, 10, -4 }, { 65971, 10, -4 } }, y { { -23888, 10, -4 }, { 20766, 10, -4 }, { 1299, 10, -4 }, { -4317, 10, -4 }, { 10139, 10, -4 }, { 6034, 10, -4 }, { 3231, 10, -4 }, { 8406, 10, -4 }, { 5699, 10, -4 }, { 3206, 10, -4 }, { -7927, 10, -4 }, { 7554, 10, -4 }, { -21472, 10, -4 }, { -565, 10, -3 }, { -3129, 10, -4 }, { 991, 10, -3 }, { -13704, 10, -4 }, { 12728, 10, -4 }, { -10969, 10, -4 }, { 2083, 10, -4 }, { 20949, 10, -4 }, { -4564, 10, -4 }, { 11724, 10, -4 }, { 6927, 10, -4 }, { -7576, 10, -4 }, { 19177, 10, -4 }, { 4776, 10, -4 }, { 181, 10, -4 }, { 16357, 10, -4 }, { 31, 10, -2 }, { 13047, 10, -4 }, { -8296, 10, -4 }, { -23991, 10, -4 }, { -29472, 10, -4 }, { -2159, 10, -3 }, { 3885, 10, -4 }, { -13597, 10, -4 }, { -5435, 10, -4 }, { -23891, 10, -4 }, { 22894, 10, -4 }, { 4206, 10, -4 } }, z { { 1056, 10, -4 }, { -2052, 10, -4 }, { 2489, 10, -4 }, { 978, 10, -4 }, { 262, 10, -4 }, { 13668, 10, -4 }, { -11302, 10, -4 }, { 13617, 10, -4 }, { -10458, 10, -4 }, { 2916, 10, -4 }, { -4484, 10, -4 }, { -106, 10, -4 }, { 1928, 10, -4 }, { -4551, 10, -4 }, { 241, 10, -4 }, { -1427, 10, -4 }, { 1014, 10, -4 }, { -2346, 10, -4 }, { 108, 10, -4 }, { -155, 10, -3 }, { -876, 10, -4 }, { 15711, 10, -4 }, { 21863, 10, -4 }, { -20915, 10, -4 }, { -11123, 10, -4 }, { 13098, 10, -4 }, { 23174, 10, -4 }, { -18692, 10, -4 }, { -1214, 10, -3 }, { 13342, 10, -4 }, { -1062, 10, -4 }, { -14969, 10, -4 }, { 1078, 10, -4 }, { -3033, 10, -4 }, { 12544, 10, -4 }, { -9354, 10, -4 }, { -10069, 10, -4 }, { 5635, 10, -4 }, { 231, 10, -3 }, { -3641, 10, -4 }, { -2255, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0321BD3800000001" }, { 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 { 271355, 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 { 30518, 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 15195558005528583698", "10366900 7 16877944918958647448", "11089746 13 12685091522592868446", "12107183 9 17622736314401733329", "12166972 35 18412547621635720600", "12236239 1 18131354098231415584", "12596602 18 17988925565524607394", "12616971 3 16415189105000752129", "12916748 109 15698004024400896312", "13073987 5 18272651238390507576", "13167823 11 18411981381926643751", "13288520 33 18410012148522948429", "13533116 47 18343020012643180272", "13668630 136 18409449167698186638", "13685833 64 18408886226234102827", "13862211 1 18335420107110991866", "14251740 57 17703238291507966086", "14251764 75 12605677131231234346", "14461889 52 18265328598597495680", "15183329 4 18114173108915175265", "15188451 53 17917426501755352419", "15880784 105 18408889537706525433", "17492 89 18125722284390558790", "17834072 33 18413109484787822813", "17844677 252 18335706017929297229", "17857418 61 18342738537713961655", "1813 80 18269569264727973900", "18222031 100 18261111864020294752", "19784866 240 18410859849822141285", "200 152 18413107264527244161", "20028762 73 18342737386774366710", "20281389 69 10447932767426262799", "20526848 3 7925912599495514023", "20645477 70 18334012762170591318", "21065198 48 18273221880340199160", "21150785 3 18186810188535889398", "21267235 1 18342178830877560934", "21637258 2 18201711864994644015", "221357 26 18040712554429297044", "2215653 11 17530685402687562144", "22224240 67 13183019623345689813", "23035841 295 18342739620309535843", "23402539 116 18410856556041583253", "23522609 53 18195278613417970193", "23536379 177 18409729560923218529", "23559900 14 18337104691931457553", "26918003 58 18201720665535503825", "2838139 119 8286209318802736459", "2871803 45 17748827393500763576", "29717793 49 17675926503644892044", "3004659 81 18259982669372356666", "3472631 163 11602833384394167482", "34797466 226 16588033419972295030", "351380 3 18273492364374072039", "4073 2 18041283282636758043", "4325135 7 18259987102242589796", "439807 62 18267867375658644367", "46194498 28 17603585270299357932", "465052 167 18343304777464580550", "5104073 3 17989490714327380144", "559249 180 18271525308866773281", "5718773 13 18262232202192967738", "59682541 35 18271232903488387002", "59682541 52 13046221612317581266", "59755656 215 17313100834949028251", "7495541 125 17632856459894589672", "7970288 3 18266457612288049266", "999808 66 18041571347127789051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40735, 10, -2 }, { 1692, 10, -2 }, { 193, 10, -2 }, { 96, 10, -2 }, { 908, 10, -2 }, { 69, 10, -2 }, { 12, 10, -2 }, { 981, 10, -2 }, { -131, 10, -2 }, { -186, 10, -2 }, { 4, 10, -2 }, { 77, 10, -2 }, { -18, 10, -2 }, { -47, 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 { 833705, 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 { 2384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 20, 9, 6, 10, 7, 15, 4, 3, 18, 13, 19, 16, 11, 2, 14, 5, 12, 21, 8 } } } } }, 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 { "18", "1 -0.18", "10 0.27", "12 0.2", "15 0.23", "16 0.04", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.08", "20 -0.15", "3 -0.81", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 0.18", "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 { 42, 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 { "6", "1 3 cation", "1 4 acceptor", "3 11 13 14 hydrophobe", "5 2 4 12 15 16 rings", "6 15 16 17 18 19 20 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 } } }