PC-Compounds ::= { { id { id cid 1746420 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, s, o, n, n, n, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35 }, aid2 { 10, 13, 15, 26, 29, 9, 14, 15, 11, 13, 19, 29, 47, 8, 9, 15, 16, 11, 18, 20, 13, 21, 22, 31, 36, 37, 27, 28, 18, 23, 30, 38, 24, 25, 23, 39, 24, 40, 25, 41, 42, 43, 44, 29, 45, 46, 32, 48, 33, 49, 50, 51, 52, 35, 53, 34, 54, 34, 55, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 66239, 10, -4 }, { -27941, 10, -4 }, { -1259, 10, -4 }, { -54348, 10, -4 }, { 66489, 10, -4 }, { 3484, 10, -4 }, { -60814, 10, -4 }, { -4739, 10, -3 }, { -648, 10, -2 }, { 8135, 10, -3 }, { 79493, 10, -4 }, { 44561, 10, -4 }, { 58735, 10, -4 }, { -5465, 10, -3 }, { -44098, 10, -4 }, { -78141, 10, -4 }, { 104812, 10, -4 }, { 93939, 10, -4 }, { 17181, 10, -4 }, { 90649, 10, -4 }, { 38087, 10, -4 }, { 37362, 10, -4 }, { 103212, 10, -4 }, { 24393, 10, -4 }, { 23668, 10, -4 }, { -19141, 10, -4 }, { -81748, 10, -4 }, { -8743, 10, -3 }, { -4699, 10, -4 }, { 118317, 10, -4 }, { -58018, 10, -4 }, { -94647, 10, -4 }, { -100328, 10, -4 }, { -103936, 10, -4 }, { -68584, 10, -4 }, { -61775, 10, -4 }, { -44887, 10, -4 }, { 95155, 10, -4 }, { 89511, 10, -4 }, { 4316, 10, -3 }, { 42186, 10, -4 }, { 111713, 10, -4 }, { 20094, 10, -4 }, { 18172, 10, -4 }, { -23547, 10, -4 }, { -19708, 10, -4 }, { -1035, 10, -4 }, { -74619, 10, -4 }, { -84777, 10, -4 }, { 117556, 10, -4 }, { 123647, 10, -4 }, { 124285, 10, -4 }, { -51373, 10, -4 }, { -97458, 10, -4 }, { -107563, 10, -4 }, { -113979, 10, -4 }, { -75499, 10, -4 }, { -70465, 10, -4 } }, y { { -12673, 10, -4 }, { -4533, 10, -4 }, { -7271, 10, -4 }, { -2071, 10, -4 }, { 10523, 10, -4 }, { 8152, 10, -4 }, { 14716, 10, -4 }, { 12482, 10, -4 }, { 5897, 10, -4 }, { -6916, 10, -4 }, { 5708, 10, -4 }, { 3376, 10, -4 }, { 1726, 10, -4 }, { -12955, 10, -4 }, { 2559, 10, -4 }, { 4632, 10, -4 }, { -6355, 10, -4 }, { -13125, 10, -4 }, { 6558, 10, -4 }, { 12331, 10, -4 }, { -4242, 10, -4 }, { 12583, 10, -4 }, { 6207, 10, -4 }, { -265, 10, -3 }, { 14175, 10, -4 }, { 5948, 10, -4 }, { 11699, 10, -4 }, { -3648, 10, -4 }, { 1465, 10, -4 }, { -12713, 10, -4 }, { -25955, 10, -4 }, { 10489, 10, -4 }, { -486, 10, -3 }, { 221, 10, -3 }, { -33469, 10, -4 }, { -1043, 10, -3 }, { -13669, 10, -4 }, { -2293, 10, -3 }, { 2215, 10, -3 }, { -11369, 10, -4 }, { 1861, 10, -3 }, { 1144, 10, -3 }, { -8843, 10, -4 }, { 21382, 10, -4 }, { 5002, 10, -4 }, { 1646, 10, -3 }, { 15044, 10, -4 }, { 18191, 10, -4 }, { -9212, 10, -4 }, { -23634, 10, -4 }, { -9873, 10, -4 }, { -9636, 10, -4 }, { -29541, 10, -4 }, { 15991, 10, -4 }, { -11307, 10, -4 }, { 1266, 10, -4 }, { -30435, 10, -4 }, { -42847, 10, -4 } }, z { { 4775, 10, -4 }, { 4625, 10, -4 }, { 25073, 10, -4 }, { -161, 10, -3 }, { -6502, 10, -4 }, { 7934, 10, -4 }, { 10847, 10, -4 }, { 13173, 10, -4 }, { 196, 10, -3 }, { -121, 10, -3 }, { -6927, 10, -4 }, { 1582, 10, -4 }, { -605, 10, -4 }, { -1112, 10, -3 }, { 5644, 10, -4 }, { -3386, 10, -4 }, { -6453, 10, -4 }, { -871, 10, -4 }, { 5822, 10, -4 }, { -12496, 10, -4 }, { 11303, 10, -4 }, { -6021, 10, -4 }, { -12195, 10, -4 }, { 13424, 10, -4 }, { -39, 10, -2 }, { 16459, 10, -4 }, { -14857, 10, -4 }, { 2917, 10, -4 }, { 17153, 10, -4 }, { -6224, 10, -4 }, { -4506, 10, -4 }, { -20026, 10, -4 }, { -2255, 10, -4 }, { -13725, 10, -4 }, { -7803, 10, -4 }, { -19051, 10, -4 }, { -16017, 10, -4 }, { 3642, 10, -4 }, { -17001, 10, -4 }, { 17736, 10, -4 }, { -13677, 10, -4 }, { -16504, 10, -4 }, { 21172, 10, -4 }, { -9902, 10, -4 }, { 2644, 10, -3 }, { 13447, 10, -4 }, { 196, 10, -3 }, { -19885, 10, -4 }, { 11875, 10, -4 }, { -6589, 10, -4 }, { 2905, 10, -4 }, { -14878, 10, -4 }, { 3314, 10, -4 }, { -28959, 10, -4 }, { 2651, 10, -4 }, { -17751, 10, -4 }, { -15585, 10, -4 }, { -2691, 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 "001AA5F400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 886776, 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 { 58477, 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 11314306140640811801", "10165383 225 15647052668449371010", "10625338 86 12901540248330202543", "106641 1 11672061939509047000", "11061554 47 15647048257312249716", "11409948 35 15285629952012625922", "11534866 41 14764634093415484836", "12089408 11 18272374139605611656", "12498461 61 14189565361508779701", "12522641 33 17749107768918913482", "12539745 222 13470696927715930835", "12559415 135 18273496763043017456", "14150022 121 9655309119697360451", "14251764 46 17489870431911637228", "14344974 52 17240769514223923713", "15061470 23 15285365033755032356", "15247644 1 17131834261557205238", "15461852 350 18201727245499501560", "15510794 2 15841831153193825056", "155225 1 15357696379669574613", "15773216 30 17023455331730273858", "15890870 6 18040154015370281027", "16087824 20 16370723712554718756", "16728433 110 14908175353405935480", "1754911 235 17894911836497206316", "19315958 150 8358262549085657936", "20105231 36 13830142676894917668", "20156587 128 18341050705370537561", "21026386 80 15719386205546678331", "21102433 48 16630524008421264062", "212700 22 17704076183866713430", "21792961 116 17846781810988791835", "21895431 317 17131837509174823358", "232437 2 15697999634754578036", "23399689 5 15068343393244811231", "25269216 80 18189047750808119883", "335352 9 17894635851116525600", "3991529 128 13118006578251668493", "4339292 15 16774077362528241504", "44802255 64 18113888344574291207", "4760202 170 18113903801745364940", "5028188 123 17676205801875361279", "57828716 8 17846495895485843862", "59521270 166 18343019949115768245", "636775 8 18272652381732607187", "6673363 416 17385441017468135077", "9663363 56 18333448743408720840", "9937071 3 12895076219328206164", "9962374 69 14907888397228431136" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69721, 10, -2 }, { 4766, 10, -2 }, { 182, 10, -2 }, { 157, 10, -2 }, { 2885, 10, -2 }, { 128, 10, -2 }, { -33, 10, -2 }, { 456, 10, -2 }, { 2496, 10, -2 }, { -224, 10, -2 }, { 57, 10, -2 }, { -157, 10, -2 }, { -17, 10, -2 }, { -101, 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 { 1504164, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 97, 71, 127, 109, 22, 58, 7, 63, 138, 50, 102, 134, 112, 131, 136, 41, 29, 3, 34, 82, 107, 21, 113, 83, 49, 124, 40, 96, 27, 16, 61, 10, 18, 103, 69, 36, 24, 98, 85, 79, 46, 137, 110, 70, 44, 35, 88, 116, 43, 78, 86, 76, 39, 129, 84, 125, 8, 94, 68, 119, 132, 101, 13, 118, 72, 91, 53, 32, 48, 108, 6, 47, 11, 33, 60, 104, 128, 23, 5, 65, 100, 31, 75, 126, 105, 115, 111, 106, 12, 80, 30, 93, 17, 114, 81, 19, 9, 133, 62, 42, 95, 99, 87, 120, 121, 25, 55, 89, 64, 52, 4, 123, 56, 135, 51, 38, 130, 57, 117, 54, 122, 92, 66, 37, 67, 15, 90, 73, 26, 74, 59, 45, 14, 77, 20, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.08", "10 0.04", "11 0.23", "12 0.05", "13 0.33", "14 0.39", "15 0.24", "16 0.05", "17 -0.14", "18 -0.15", "19 0.12", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.29", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.14", "31 -0.29", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.3", "38 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.57", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.55", "7 -0.34", "8 -0.34", "9 0.13" } }, { 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 { 9, 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 3 acceptor", "1 35 hydrophobe", "1 5 acceptor", "1 6 donor", "3 4 7 9 cation", "3 4 8 15 cation", "5 1 5 10 11 13 rings", "5 4 7 8 9 15 rings", "6 10 11 17 18 20 23 rings", "6 12 19 21 22 24 25 rings", "6 16 27 28 32 33 34 rings" } } }, count { heavy-atom 35, 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 4 } } }