PC-Compounds ::= { { id { id cid 52947750 }, 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, 46, 47, 48, 49 }, element { o, o, o, o, n, n, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31 }, aid2 { 17, 21, 46, 21, 30, 7, 11, 22, 30, 42, 8, 9, 10, 14, 15, 17, 12, 21, 12, 13, 32, 18, 19, 16, 33, 16, 34, 35, 20, 23, 36, 24, 37, 25, 26, 23, 24, 38, 39, 27, 40, 28, 41, 29, 43, 29, 44, 45, 31, 47, 48, 49 }, order { double, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 19867, 10, -4 }, { 18365, 10, -4 }, { 29632, 10, -4 }, { -60478, 10, -4 }, { 6209, 10, -4 }, { -56945, 10, -4 }, { 19585, 10, -4 }, { 25607, 10, -4 }, { 27899, 10, -4 }, { 17243, 10, -4 }, { -151, 10, -3 }, { 3457, 10, -4 }, { -15728, 10, -4 }, { 39606, 10, -4 }, { 41815, 10, -4 }, { 47679, 10, -4 }, { 22258, 10, -4 }, { -23645, 10, -4 }, { -21551, 10, -4 }, { 19172, 10, -4 }, { 22413, 10, -4 }, { -43204, 10, -4 }, { -37383, 10, -4 }, { -35288, 10, -4 }, { 13786, 10, -4 }, { 21677, 10, -4 }, { 10903, 10, -4 }, { 18796, 10, -4 }, { 13407, 10, -4 }, { -64512, 10, -4 }, { -79132, 10, -4 }, { -3157, 10, -4 }, { 44543, 10, -4 }, { 48164, 10, -4 }, { 58491, 10, -4 }, { -19298, 10, -4 }, { -15535, 10, -4 }, { -43429, 10, -4 }, { -39069, 10, -4 }, { 11738, 10, -4 }, { 25852, 10, -4 }, { -62019, 10, -4 }, { 6706, 10, -4 }, { 20741, 10, -4 }, { 11162, 10, -4 }, { 21872, 10, -4 }, { -84681, 10, -4 }, { -83128, 10, -4 }, { -80375, 10, -4 } }, y { { -20221, 10, -4 }, { 50613, 10, -4 }, { 42041, 10, -4 }, { -13452, 10, -4 }, { 3386, 10, -4 }, { 4675, 10, -4 }, { 4838, 10, -4 }, { 16868, 10, -4 }, { -5695, 10, -4 }, { 27474, 10, -4 }, { 13864, 10, -4 }, { 26008, 10, -4 }, { 11507, 10, -4 }, { 18034, 10, -4 }, { -4538, 10, -4 }, { 7339, 10, -4 }, { -18386, 10, -4 }, { 19459, 10, -4 }, { 1277, 10, -4 }, { -29502, 10, -4 }, { 40351, 10, -4 }, { 6953, 10, -4 }, { 17183, 10, -4 }, { -1001, 10, -4 }, { -41446, 10, -4 }, { -27947, 10, -4 }, { -51836, 10, -4 }, { -38336, 10, -4 }, { -5028, 10, -3 }, { -5033, 10, -4 }, { -4196, 10, -4 }, { 34103, 10, -4 }, { 27194, 10, -4 }, { -1286, 10, -3 }, { 8282, 10, -4 }, { 27449, 10, -4 }, { -5003, 10, -4 }, { 23448, 10, -4 }, { -9094, 10, -4 }, { -42917, 10, -4 }, { -1881, 10, -3 }, { 10894, 10, -4 }, { -61137, 10, -4 }, { -37129, 10, -4 }, { -58368, 10, -4 }, { 59234, 10, -4 }, { -1208, 10, -3 }, { 5527, 10, -4 }, { -5473, 10, -4 } }, z { { -24255, 10, -4 }, { 506, 10, -4 }, { 1829, 10, -3 }, { 10523, 10, -4 }, { -4588, 10, -4 }, { -4133, 10, -4 }, { -4068, 10, -4 }, { 176, 10, -4 }, { -7777, 10, -4 }, { 391, 10, -3 }, { -898, 10, -4 }, { 3385, 10, -4 }, { -1728, 10, -4 }, { 596, 10, -4 }, { -7361, 10, -4 }, { -317, 10, -3 }, { -12252, 10, -4 }, { -10015, 10, -4 }, { 5756, 10, -4 }, { -2797, 10, -4 }, { 8447, 10, -4 }, { -3331, 10, -4 }, { -10817, 10, -4 }, { 4954, 10, -4 }, { -7579, 10, -4 }, { 10837, 10, -4 }, { 1271, 10, -4 }, { 19687, 10, -4 }, { 14904, 10, -4 }, { 2566, 10, -4 }, { -1039, 10, -4 }, { 6338, 10, -4 }, { 3716, 10, -4 }, { -103, 10, -2 }, { -2857, 10, -4 }, { -15976, 10, -4 }, { 1229, 10, -3 }, { -17325, 10, -4 }, { 11043, 10, -4 }, { -18149, 10, -4 }, { 14956, 10, -4 }, { -10394, 10, -4 }, { -245, 10, -3 }, { 30304, 10, -4 }, { 21795, 10, -4 }, { 3605, 10, -4 }, { 4121, 10, -4 }, { 1978, 10, -4 }, { -1183, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327EB2600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1148522, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55913, 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 { "10074138 170 17259307473420904416", "10316853 100 18338521970328879254", "1100329 8 18340482383262302644", "11014199 57 17618221711232336370", "11421498 54 17346326946874517234", "114674 6 18409737269735328731", "11607047 191 17557397054596852272", "11991303 11 17973165320903977132", "12107183 9 17839192818694456273", "12553582 1 17692262832741280446", "12788726 201 17403186897861819560", "13140716 1 18270110365676396624", "13402501 40 18335426798110486363", "1361 2 18266738172457071325", "13911987 19 18191331371712273844", "14910700 183 18339347656917988666", "15003188 105 18190184485793927798", "15439362 3 18125439958916001448", "15483637 11 18051414273307860087", "15484559 13 18269846452910624444", "16067690 210 10796861798642581386", "16728300 4 17607775385064799306", "17492 89 18049158861320898031", "19026451 147 18191020101730240418", "19427546 62 18123188180254925089", "20567600 347 18113903745219264570", "21133410 32 16305202672195214082", "21197605 99 17981895447381366039", "21421861 104 17905619800389619248", "21703447 108 18342453734349041801", "22440779 20 16669427925167536937", "22956985 138 17900249811581095826", "23558518 356 17835785775382334540", "23559900 14 17904191542947850110", "23845131 108 17909543205374814209", "239999 70 18272658951797973167", "25222932 49 18412823556331408399", "3178227 256 18411699919824681968", "345986 75 17845369956348808665", "404807 78 17532958162306448259", "4073 2 18335147522832381681", "463206 1 18336548209571438995", "5309563 4 18268713813840955798", "57359948 33 17530963537034344287", "57527295 17 17972613090613452129", "59755656 215 18259984890461123379", "613672 6 17691103960560852575", "6433294 58 18335422323024323443", "70251023 43 17913224061235599334", "7399639 24 18336252552966255541", "86090 222 18116460161414901003", "9777508 108 17763742491874841024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60453, 10, -2 }, { 1179, 10, -2 }, { 699, 10, -2 }, { 136, 10, -2 }, { 3144, 10, -2 }, { 374, 10, -2 }, { 3, 10, -2 }, { 109, 10, -2 }, { -26, 10, -2 }, { -924, 10, -2 }, { 3, 10, 0 }, { -9, 10, -1 }, { 74, 10, -2 }, { 119, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1348905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 1, 11, 12, 8, 7, 9, 10, 3, 4, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.57", "10 0.09", "11 0.31", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.4", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.09", "21 0.63", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.57", "31 0.06", "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", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.5", "5 -0.62", "6 -0.55", "7 0.31", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 2 3 21 anion", "6 13 18 19 22 23 24 rings", "6 20 25 26 27 28 29 rings", "6 5 7 8 10 11 12 rings", "6 7 8 9 14 15 16 rings" } } }, count { heavy-atom 31, 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 15 } } }