PC-Compounds ::= { { id { id cid 70193078 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 11, 21, 12, 22, 8, 13, 13, 15, 26, 13, 14, 8, 9, 14, 10, 11, 23, 12, 24, 12, 25, 16, 17, 18, 27, 19, 28, 20, 29, 20, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 65524, 10, -4 }, { -52437, 10, -4 }, { -35728, 10, -4 }, { 2498, 10, -4 }, { 21281, 10, -4 }, { 63, 10, -4 }, { -19433, 10, -4 }, { -10868, 10, -4 }, { -33391, 10, -4 }, { -16662, 10, -4 }, { -38912, 10, -4 }, { -30534, 10, -4 }, { 7236, 10, -4 }, { -13276, 10, -4 }, { 31803, 10, -4 }, { 44094, 10, -4 }, { 29941, 10, -4 }, { 54524, 10, -4 }, { 4037, 10, -3 }, { 52661, 10, -4 }, { -60277, 10, -4 }, { -38477, 10, -4 }, { -39358, 10, -4 }, { -10253, 10, -4 }, { -19068, 10, -4 }, { 24229, 10, -4 }, { 4567, 10, -3 }, { 20713, 10, -4 }, { 64047, 10, -4 }, { 38812, 10, -4 }, { -58476, 10, -4 }, { -58887, 10, -4 }, { -70787, 10, -4 }, { -42629, 10, -4 }, { -29275, 10, -4 }, { -45818, 10, -4 } }, y { { -22397, 10, -4 }, { -3183, 10, -4 }, { -25275, 10, -4 }, { 2821, 10, -4 }, { 16734, 10, -4 }, { 26636, 10, -4 }, { 12503, 10, -4 }, { 1429, 10, -4 }, { 10928, 10, -4 }, { -11132, 10, -4 }, { -1739, 10, -4 }, { -12779, 10, -4 }, { 15347, 10, -4 }, { 24884, 10, -4 }, { 7431, 10, -4 }, { 11279, 10, -4 }, { -5641, 10, -4 }, { 2058, 10, -4 }, { -14864, 10, -4 }, { -11014, 10, -4 }, { 8676, 10, -4 }, { -32702, 10, -4 }, { 19948, 10, -4 }, { -19891, 10, -4 }, { 34023, 10, -4 }, { 26452, 10, -4 }, { 21433, 10, -4 }, { -8955, 10, -4 }, { 5196, 10, -4 }, { -24991, 10, -4 }, { 15581, 10, -4 }, { 13439, 10, -4 }, { 5662, 10, -4 }, { -4239, 10, -3 }, { -344, 10, -2 }, { -27472, 10, -4 } }, z { { 1764, 10, -4 }, { 214, 10, -3 }, { 437, 10, -3 }, { 186, 10, -4 }, { -1874, 10, -4 }, { -2578, 10, -4 }, { -466, 10, -4 }, { 652, 10, -4 }, { 36, 10, -4 }, { 2271, 10, -4 }, { 1664, 10, -4 }, { 278, 10, -3 }, { -1403, 10, -4 }, { -2071, 10, -4 }, { -1006, 10, -4 }, { 4349, 10, -4 }, { -5502, 10, -4 }, { 5206, 10, -4 }, { -4648, 10, -4 }, { 707, 10, -4 }, { 914, 10, -4 }, { -7492, 10, -4 }, { -898, 10, -4 }, { 3169, 10, -4 }, { -3022, 10, -4 }, { -1709, 10, -4 }, { 7897, 10, -4 }, { -10144, 10, -4 }, { 9403, 10, -4 }, { -8279, 10, -4 }, { 9224, 10, -4 }, { -8851, 10, -4 }, { 1509, 10, -4 }, { -4583, 10, -4 }, { -1317, 10, -3 }, { -13703, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0FB600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916782, 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 { 40632, 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 18271512166752164400", "10622 236 17842541123010314935", "10670039 82 10663830710556762938", "10693767 8 17695049395372286287", "11524674 6 17275100609175816231", "12236239 1 17603307050501544933", "12555020 224 18409721873089839255", "12596602 18 13973672923803270606", "12760667 363 18341328907545147692", "13402501 40 18412265012956149822", "13862211 1 18410575085216966925", "14341114 176 18410858742121583368", "14420673 8 18409452448953026123", "14790565 3 17835242238702787705", "15042514 8 18336550508148419619", "15196674 1 18410575132182175170", "15352361 1 18410012160759094710", "17492 89 18122063375812565387", "17857418 61 18410572881719584354", "1813 80 17458346355427692612", "19141452 34 18413110580436870087", "20374829 77 18408322193985794298", "20403669 9 18412268298626983654", "21267235 1 18335147466021789176", "21279426 13 18265331695126926181", "22122407 14 15841555201408148387", "23402539 116 18412258471599411551", "23522609 53 18121534326310727348", "23559900 14 18339918311521109752", "26918003 58 18130788957986890272", "3004659 81 18113058225399097276", "316301 35 18337667500462415250", "335352 9 18409449181268598797", "4073 2 18187650262479709562", "4214541 1 18338235964568132496", "4325135 7 18187370935350760604", "5104073 3 18271812366446479170", "559249 180 18261391075111325401", "5924683 9 18129659824334008503", "59755656 215 18335984147448140158", "6138700 20 18335421227754376251", "633830 44 17096085913107268881", "67856867 119 18189620613029030676", "7970288 3 18194960970558557278", "9709674 26 18262242251914643738" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42794, 10, -2 }, { 1445, 10, -2 }, { 295, 10, -2 }, { 7, 10, -1 }, { 91, 10, -1 }, { 113, 10, -2 }, { 2, 10, -2 }, { 728, 10, -2 }, { -133, 10, -2 }, { -146, 10, -2 }, { 38, 10, -2 }, { 8, 10, -2 }, { 11, 10, -2 }, { -3, 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 { 92515, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2366, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 14, 28, 17, 26, 4, 6, 21, 32, 3, 5, 18, 12, 9, 10, 24, 13, 31, 22, 23, 29, 8, 1, 11, 7, 20, 19, 16, 30, 27, 25, 15 } } } } }, 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 -0.18", "10 -0.15", "11 0.08", "12 0.08", "13 0.72", "14 0.16", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.18", "21 0.28", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.62", "5 -0.6", "6 -0.62", "8 0.31", "9 -0.15" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "4 4 5 6 13 cation", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 13 14 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 } } }