PC-Compounds ::= { { id { id cid 73571 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 6, 11, 10, 12, 31, 16, 21, 20, 35, 7, 9, 22, 10, 23, 24, 10, 11, 12, 14, 15, 13, 17, 16, 25, 18, 26, 19, 27, 17, 28, 20, 29, 20, 30, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 22, parity clockwise, 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 }, conformers { { x { { -1783, 10, -4 }, { 1251, 10, -3 }, { 36847, 10, -4 }, { 42139, 10, -4 }, { -64398, 10, -4 }, { -9704, 10, -4 }, { -6474, 10, -4 }, { 17164, 10, -4 }, { -24326, 10, -4 }, { 8161, 10, -4 }, { 11687, 10, -4 }, { 31005, 10, -4 }, { 20106, 10, -4 }, { -32359, 10, -4 }, { -29743, 10, -4 }, { 33931, 10, -4 }, { 39362, 10, -4 }, { -45827, 10, -4 }, { -43212, 10, -4 }, { -51254, 10, -4 }, { 56168, 10, -4 }, { -7395, 10, -4 }, { -1238, 10, -3 }, { -8309, 10, -4 }, { 15915, 10, -4 }, { -28279, 10, -4 }, { -23621, 10, -4 }, { 50041, 10, -4 }, { -52042, 10, -4 }, { -47313, 10, -4 }, { 4651, 10, -3 }, { 58884, 10, -4 }, { 59783, 10, -4 }, { 61167, 10, -4 }, { -66449, 10, -4 } }, y { { -6722, 10, -4 }, { 3172, 10, -3 }, { 22607, 10, -4 }, { -24546, 10, -4 }, { -9426, 10, -4 }, { 3909, 10, -4 }, { 17225, 10, -4 }, { 8575, 10, -4 }, { 348, 10, -4 }, { 20271, 10, -4 }, { -4274, 10, -4 }, { 10318, 10, -4 }, { -15403, 10, -4 }, { -1554, 10, -4 }, { -1035, 10, -4 }, { -13684, 10, -4 }, { -856, 10, -4 }, { -4842, 10, -4 }, { -4323, 10, -4 }, { -6226, 10, -4 }, { -22083, 10, -4 }, { 4551, 10, -4 }, { 25299, 10, -4 }, { 17053, 10, -4 }, { -25417, 10, -4 }, { -512, 10, -4 }, { 289, 10, -4 }, { 967, 10, -4 }, { -6312, 10, -4 }, { -5396, 10, -4 }, { 21629, 10, -4 }, { -17268, 10, -4 }, { -16507, 10, -4 }, { -31824, 10, -4 }, { -997, 10, -3 } }, z { { -1594, 10, -4 }, { -571, 10, -4 }, { 114, 10, -3 }, { -308, 10, -4 }, { -2304, 10, -4 }, { 3931, 10, -4 }, { -2818, 10, -4 }, { -273, 10, -4 }, { 2264, 10, -4 }, { -938, 10, -4 }, { -865, 10, -4 }, { 499, 10, -4 }, { -1024, 10, -4 }, { 13503, 10, -4 }, { -1051, 10, -3 }, { -267, 10, -4 }, { 542, 10, -4 }, { 11963, 10, -4 }, { -12048, 10, -4 }, { -812, 10, -4 }, { 49, 10, -3 }, { 14668, 10, -4 }, { 1655, 10, -4 }, { -1362, 10, -3 }, { -163, 10, -3 }, { 2352, 10, -3 }, { -19386, 10, -4 }, { 1156, 10, -4 }, { 20754, 10, -4 }, { -22055, 10, -4 }, { 16, 10, -2 }, { 9945, 10, -4 }, { -8218, 10, -4 }, { 33, 10, -3 }, { -11796, 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 "00011F6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 696862, 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 { 40627, 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 { "10411042 1 18338797793872504766", "10622 236 17843938529375066119", "10912923 1 17775573069665119931", "11471102 20 18337391638026537961", "12107183 9 18127140671549017649", "12236239 1 17846219990564081875", "12363563 72 18335710390342699586", "12553582 1 18338508639056919162", "12616971 3 18060135444861703047", "13009979 54 17917159290597160208", "13134695 92 18411698811343441397", "13140716 1 17908140228738180128", "13533116 47 18272369810684323713", "13540713 4 18266722603443755604", "13544592 145 17967253113721251051", "13544653 18 18335706017955183541", "13862211 1 18337671915240545314", "13911852 28 18195246620470079538", "13955234 65 18341046432342522792", "14386348 63 17821728373155179553", "14739800 52 16558174042821284024", "14767858 380 18262255348050826974", "14790565 3 17760093217278374892", "15196674 1 18410573955097606372", "15961568 22 16154276155507757268", "17349148 13 17989210356358715703", "17357779 13 18186790375345747077", "17844677 252 18410296891558587589", "1813 80 18200607903369267244", "18222031 100 18412539886483652690", "200 152 18343862212911926601", "20028762 73 18130784551203745934", "20645477 70 18334852835554975971", "21065198 48 18130796659169330777", "21065201 7 16732979838733267155", "21267235 1 18412549782083099358", "21279426 13 18189045426586864205", "21641784 216 17969523540834908980", "221357 26 18261105262702955773", "221490 88 18335983073816871460", "22182313 1 18262778710737091452", "22224240 67 18128526258301056432", "23175994 123 18113622283369808469", "23402539 116 18340767022728051330", "23559900 14 17458350761789571282", "25147074 1 18269292200255570240", "2871803 45 18113617859078648962", "3004659 81 17967813817174778162", "312423 11 18339936930246236856", "314194 84 18412266142147543770", "33824 294 18409445929630117888", "3421961 26 18411417319566247400", "345986 75 18059290963843646232", "34797466 226 16588316015582217343", "46194498 28 17530966933662495605", "465052 167 18342181072012141775", "474 4 18054507173372158145", "5104073 3 18341333309992459753", "5281201 14 18040434395367578341", "573450 72 17203612588521248699", "602551 16 15051443977014497557", "7970288 3 18338514123524934514", "8863177 126 18041856119922010251", "9709674 26 18188494712968882371", "9971528 1 18411416228354592248", "9981440 41 17261579085834427561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 1198, 10, -2 }, { 24, 10, -1 }, { 91, 10, -2 }, { 694, 10, -2 }, { 112, 10, -2 }, { -6, 10, -2 }, { -76, 10, -1 }, { -3, 10, -2 }, { -379, 10, -2 }, { 7, 10, -2 }, { 115, 10, -2 }, { -9, 10, -2 }, { 2, 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 { 887765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.42", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "35 0.45", "4 -0.36", "5 -0.53", "6 0.42", "7 0.06", "8 0.09", "9 -0.14" } }, { 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 { 26, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 1 6 7 8 10 11 rings", "6 8 11 12 13 16 17 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }