PC-Compounds ::= { { id { id cid 68337917 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 27, 14, 54, 15, 26, 73, 27, 31, 11, 15, 44, 9, 10, 13, 15, 11, 12, 38, 14, 19, 39, 17, 40, 16, 18, 41, 20, 42, 16, 43, 21, 22, 45, 46, 47, 48, 49, 23, 50, 24, 51, 52, 53, 29, 30, 25, 55, 26, 56, 28, 57, 58, 31, 32, 33, 31, 34, 59, 35, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 37, 71, 37, 72, 74 }, order { single, single, single, single, double, single, single, double, double, 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, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 19, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 9, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 8, bottom 20, below 42, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 24, bottom 31, below 32, parity any, type tetrahedral }, tetrahedral { center 28, above 25, top 31, bottom 34, below 59, parity any, type tetrahedral }, planar { left 19, ltop 10, lbottom 50, right 23, rtop 55, rbottom 25, parity opposite, type planar }, planar { left 20, ltop 13, lbottom 51, right 24, rtop 56, rbottom 26, parity opposite, type planar } }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 2045, 10, -4 }, { -7737, 10, -4 }, { -1498, 10, -4 }, { -51413, 10, -4 }, { -8526, 10, -4 }, { -62301, 10, -4 }, { 19324, 10, -4 }, { 703, 10, -4 }, { 14239, 10, -4 }, { -8137, 10, -4 }, { 25667, 10, -4 }, { 15738, 10, -4 }, { -6788, 10, -4 }, { -88, 10, -4 }, { 5579, 10, -4 }, { 134, 10, -2 }, { 34016, 10, -4 }, { 28738, 10, -4 }, { -2058, 10, -3 }, { -19176, 10, -4 }, { 223, 10, -2 }, { 46959, 10, -4 }, { -33104, 10, -4 }, { -3135, 10, -3 }, { -45301, 10, -4 }, { -44248, 10, -4 }, { -13, 10, -4 }, { -4884, 10, -3 }, { 47553, 10, -4 }, { 58356, 10, -4 }, { -52729, 10, -4 }, { -43065, 10, -4 }, { 9879, 10, -4 }, { -60436, 10, -4 }, { 59544, 10, -4 }, { 70349, 10, -4 }, { 70942, 10, -4 }, { 14452, 10, -4 }, { -11628, 10, -4 }, { 32198, 10, -4 }, { 7737, 10, -4 }, { -9536, 10, -4 }, { 1348, 10, -4 }, { 24551, 10, -4 }, { 36387, 10, -4 }, { 28472, 10, -4 }, { 37704, 10, -4 }, { 2909, 10, -3 }, { 29316, 10, -4 }, { -19193, 10, -4 }, { -17897, 10, -4 }, { 32124, 10, -4 }, { 19906, 10, -4 }, { -9109, 10, -4 }, { -34768, 10, -4 }, { -32224, 10, -4 }, { -43647, 10, -4 }, { -53665, 10, -4 }, { -40153, 10, -4 }, { 3876, 10, -3 }, { 58015, 10, -4 }, { -53016, 10, -4 }, { -37619, 10, -4 }, { -3804, 10, -3 }, { 19866, 10, -4 }, { 7114, 10, -4 }, { 9739, 10, -4 }, { -63078, 10, -4 }, { -57776, 10, -4 }, { -69395, 10, -4 }, { 60009, 10, -4 }, { 79222, 10, -4 }, { -52141, 10, -4 }, { 80279, 10, -4 } }, y { { 19438, 10, -4 }, { -41998, 10, -4 }, { -1856, 10, -4 }, { 25583, 10, -4 }, { 27794, 10, -4 }, { 2045, 10, -4 }, { -1666, 10, -4 }, { -4798, 10, -4 }, { -6285, 10, -4 }, { -17783, 10, -4 }, { -3419, 10, -4 }, { -19983, 10, -4 }, { 815, 10, -3 }, { -30811, 10, -4 }, { -2738, 10, -4 }, { -31154, 10, -4 }, { 8756, 10, -4 }, { -2075, 10, -3 }, { -1827, 10, -3 }, { 125, 10, -2 }, { -4071, 10, -3 }, { 9226, 10, -4 }, { -18798, 10, -4 }, { 13077, 10, -4 }, { -18955, 10, -4 }, { 17282, 10, -4 }, { 28461, 10, -4 }, { -5017, 10, -4 }, { 15831, 10, -4 }, { 3058, 10, -4 }, { 4614, 10, -4 }, { 25519, 10, -4 }, { 39647, 10, -4 }, { -5859, 10, -4 }, { 16269, 10, -4 }, { 3496, 10, -4 }, { 10102, 10, -4 }, { 1191, 10, -4 }, { -18142, 10, -4 }, { -12132, 10, -4 }, { -20692, 10, -4 }, { 5845, 10, -4 }, { -32137, 10, -4 }, { -466, 10, -4 }, { 857, 10, -3 }, { 18064, 10, -4 }, { -20416, 10, -4 }, { -30003, 10, -4 }, { -12395, 10, -4 }, { -18371, 10, -4 }, { 15478, 10, -4 }, { -41242, 10, -4 }, { -48334, 10, -4 }, { -40928, 10, -4 }, { -18792, 10, -4 }, { 9967, 10, -4 }, { -2589, 10, -3 }, { -2308, 10, -3 }, { -1057, 10, -4 }, { 2071, 10, -3 }, { -2141, 10, -4 }, { 28002, 10, -4 }, { 20409, 10, -4 }, { 35066, 10, -4 }, { 36055, 10, -4 }, { 47708, 10, -4 }, { 43639, 10, -4 }, { 4084, 10, -4 }, { -12124, 10, -4 }, { -10108, 10, -4 }, { 21418, 10, -4 }, { -1312, 10, -4 }, { 20891, 10, -4 }, { 10443, 10, -4 } }, z { { 7421, 10, -4 }, { 5745, 10, -4 }, { -21924, 10, -4 }, { 8266, 10, -4 }, { 26185, 10, -4 }, { 4302, 10, -4 }, { -12029, 10, -4 }, { 2432, 10, -4 }, { 10673, 10, -4 }, { 3757, 10, -4 }, { 704, 10, -4 }, { 17844, 10, -4 }, { 7423, 10, -4 }, { 1096, 10, -4 }, { -11979, 10, -4 }, { 7907, 10, -4 }, { 4454, 10, -4 }, { 25991, 10, -4 }, { -4926, 10, -4 }, { 16, 10, -4 }, { 4748, 10, -4 }, { -3219, 10, -4 }, { -119, 10, -4 }, { 5662, 10, -4 }, { -889, 10, -3 }, { -942, 10, -4 }, { 17421, 10, -4 }, { -14342, 10, -4 }, { -1549, 10, -3 }, { 1941, 10, -4 }, { -3058, 10, -4 }, { -13763, 10, -4 }, { 16163, 10, -4 }, { -24252, 10, -4 }, { -22601, 10, -4 }, { -5171, 10, -4 }, { -17442, 10, -4 }, { 18714, 10, -4 }, { 14192, 10, -4 }, { -477, 10, -4 }, { 25353, 10, -4 }, { 17823, 10, -4 }, { -9709, 10, -4 }, { -20648, 10, -4 }, { 15171, 10, -4 }, { 2765, 10, -4 }, { 19729, 10, -4 }, { 3185, 10, -3 }, { 33056, 10, -4 }, { -15704, 10, -4 }, { -10343, 10, -4 }, { 9284, 10, -4 }, { -26, 10, -2 }, { 15315, 10, -4 }, { 1062, 10, -3 }, { 16071, 10, -4 }, { -17237, 10, -4 }, { -311, 10, -3 }, { -19694, 10, -4 }, { -19611, 10, -4 }, { 11479, 10, -4 }, { -17651, 10, -4 }, { -2175, 10, -3 }, { -118, 10, -2 }, { 1875, 10, -3 }, { 2302, 10, -3 }, { 5987, 10, -4 }, { -28013, 10, -4 }, { -32829, 10, -4 }, { -1959, 10, -3 }, { -32152, 10, -4 }, { -1157, 10, -4 }, { 16756, 10, -4 }, { -22979, 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 "0412C0FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 103138, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5613, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10032420 55 18338782477644847201", "11007060 377 18266185109423770984", "11135926 11 18334573529800695535", "11578080 2 17824247212561001109", "12293681 160 18411985792779098418", "12422481 6 17241032215893354382", "12788726 201 18342741814932277402", "13140716 1 18196360430170474579", "13782708 43 15913330174161457452", "13911987 19 18409459076082425384", "14767858 380 18411135844193962925", "14787075 74 18342174479316268557", "14790565 3 18333732437807149390", "14840074 17 17240483641300909694", "14931854 50 18342447150195299557", "14955137 171 17274819203119256121", "15183329 4 18260828224316679388", "15297060 5 17346047662394658345", "15775530 1 17623290880605710536", "22440779 20 16594807713107011274", "23559900 14 18124879216849037600", "3411729 13 17968661514822491130", "4058900 60 18040712563019556530", "4258327 124 17678480743009904460", "484989 97 18193560197408327619", "5171179 24 17840868791303120160", "5265222 85 18262809599820000964", "59755656 215 18343869918268262230", "59755656 520 18261111894000787062", "6034566 193 16951991650148710870" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72125, 10, -2 }, { 1429, 10, -2 }, { 431, 10, -2 }, { 211, 10, -2 }, { 588, 10, -2 }, { 19, 10, -1 }, { -3, 10, -2 }, { -673, 10, -2 }, { 93, 10, -1 }, { -34, 10, -2 }, { -222, 10, -2 }, { 78, 10, -2 }, { -87, 10, -2 }, { -247, 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 { 1531293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 396, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 46, 53, 32, 47, 13, 64, 77, 69, 20, 19, 68, 70, 57, 16, 31, 33, 38, 30, 54, 78, 26, 65, 52, 75, 63, 66, 27, 41, 60, 11, 73, 28, 40, 58, 6, 14, 72, 51, 49, 37, 18, 21, 39, 17, 43, 56, 55, 8, 74, 42, 67, 44, 50, 2, 25, 15, 62, 48, 29, 4, 45, 76, 71, 23, 22, 3, 5, 7, 34, 12, 9, 36, 24, 35, 10, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.43", "10 0.14", "11 0.3", "12 0.14", "13 0.42", "14 0.42", "15 0.57", "16 -0.28", "17 0.14", "19 -0.29", "2 -0.68", "20 -0.29", "21 -0.3", "22 -0.14", "23 -0.29", "24 -0.29", "25 0.14", "26 0.48", "27 0.66", "28 0.06", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.45", "33 0.06", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.73", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "8 0.06" } }, { 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 { 56, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 7 8 9 11 15 rings", "6 22 29 30 35 36 37 rings", "6 8 9 10 12 14 16 rings" } } }, count { heavy-atom 37, atom-chiral 9, atom-chiral-def 4, atom-chiral-undef 5, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }