PC-Compounds ::= { { id { id cid 3035019 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 24, 25, 25, 4, 5, 9, 26, 7, 11, 27, 8, 14, 17, 7, 10, 12, 18, 16, 28, 13, 15, 29, 10, 30, 31, 32, 33, 13, 34, 35, 19, 20, 36, 37, 38, 21, 39, 40, 22, 41, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 23, 24, 51, 22, 52, 53, 54, 55, 25, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 9, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 11, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 14, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 7, top 12, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 16, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 13, bottom 15, below 29, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 20, bottom 19, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 12, top 23, bottom 24, below 51, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 50803, 10, -4 }, { 62392, 10, -4 }, { -13852, 10, -4 }, { -1282, 10, -3 }, { -28723, 10, -4 }, { 12684, 10, -4 }, { 1737, 10, -4 }, { -36985, 10, -4 }, { -4437, 10, -4 }, { 6536, 10, -4 }, { -22512, 10, -4 }, { 19732, 10, -4 }, { -36806, 10, -4 }, { -29162, 10, -4 }, { -51335, 10, -4 }, { 6851, 10, -4 }, { -34757, 10, -4 }, { 22399, 10, -4 }, { 16683, 10, -4 }, { 34678, 10, -4 }, { -43371, 10, -4 }, { -51456, 10, -4 }, { 41003, 10, -4 }, { 38006, 10, -4 }, { 52712, 10, -4 }, { -10151, 10, -4 }, { -15834, 10, -4 }, { 1962, 10, -4 }, { -321, 10, -2 }, { -9898, 10, -4 }, { 138, 10, -4 }, { 14196, 10, -4 }, { 2134, 10, -4 }, { -22521, 10, -4 }, { -19106, 10, -4 }, { 14846, 10, -4 }, { -42716, 10, -4 }, { -41433, 10, -4 }, { -23696, 10, -4 }, { -24035, 10, -4 }, { -57259, 10, -4 }, { -56337, 10, -4 }, { 3032, 10, -4 }, { -45527, 10, -4 }, { -33242, 10, -4 }, { -3037, 10, -3 }, { 27709, 10, -4 }, { 29753, 10, -4 }, { 16832, 10, -4 }, { 21377, 10, -4 }, { 40196, 10, -4 }, { -42879, 10, -4 }, { -48539, 10, -4 }, { -61791, 10, -4 }, { -47331, 10, -4 }, { 34478, 10, -4 }, { 44419, 10, -4 }, { 30961, 10, -4 }, { 38941, 10, -4 } }, y { { -13131, 10, -4 }, { -18246, 10, -4 }, { -458, 10, -4 }, { 15017, 10, -4 }, { -5635, 10, -4 }, { 11713, 10, -4 }, { 2011, 10, -3 }, { 1022, 10, -4 }, { -6747, 10, -4 }, { 2538, 10, -4 }, { 21505, 10, -4 }, { 3462, 10, -4 }, { 16296, 10, -4 }, { -21027, 10, -4 }, { -4352, 10, -4 }, { 20209, 10, -4 }, { -2361, 10, -4 }, { 21462, 10, -4 }, { 11433, 10, -4 }, { 998, 10, -4 }, { -266, 10, -2 }, { -19529, 10, -4 }, { -6951, 10, -4 }, { -7412, 10, -4 }, { -13314, 10, -4 }, { -3851, 10, -4 }, { 18578, 10, -4 }, { 30521, 10, -4 }, { -156, 10, -3 }, { -1042, 10, -3 }, { -15721, 10, -4 }, { -347, 10, -3 }, { 8789, 10, -4 }, { 32386, 10, -4 }, { 1963, 10, -3 }, { -6261, 10, -4 }, { 20676, 10, -4 }, { 19689, 10, -4 }, { -2359, 10, -3 }, { -26218, 10, -4 }, { -1477, 10, -4 }, { 144, 10, -4 }, { 26789, 10, -4 }, { -4201, 10, -4 }, { 8074, 10, -4 }, { -8548, 10, -4 }, { 27835, 10, -4 }, { 16453, 10, -4 }, { 2816, 10, -3 }, { 9946, 10, -4 }, { 10477, 10, -4 }, { -37314, 10, -4 }, { -25726, 10, -4 }, { -23171, 10, -4 }, { -22124, 10, -4 }, { -14852, 10, -4 }, { -48, 10, -3 }, { -15652, 10, -4 }, { -1736, 10, -4 } }, z { { -7637, 10, -4 }, { 11482, 10, -4 }, { -2881, 10, -4 }, { -2708, 10, -4 }, { -399, 10, -3 }, { -7973, 10, -4 }, { -627, 10, -4 }, { 7446, 10, -4 }, { -13433, 10, -4 }, { -1865, 10, -3 }, { 7383, 10, -4 }, { 3346, 10, -4 }, { 6372, 10, -4 }, { -1855, 10, -4 }, { 8485, 10, -4 }, { 13528, 10, -4 }, { -17931, 10, -4 }, { -15066, 10, -4 }, { 15622, 10, -4 }, { 1557, 10, -4 }, { -711, 10, -4 }, { 10104, 10, -4 }, { 12796, 10, -4 }, { -10568, 10, -4 }, { 5907, 10, -4 }, { 6915, 10, -4 }, { -12657, 10, -4 }, { -4137, 10, -4 }, { 16973, 10, -4 }, { -22162, 10, -4 }, { -9073, 10, -4 }, { -23661, 10, -4 }, { -26547, 10, -4 }, { 6017, 10, -4 }, { 17635, 10, -4 }, { 4717, 10, -4 }, { 14511, 10, -4 }, { -296, 10, -3 }, { 7318, 10, -4 }, { -10041, 10, -4 }, { -268, 10, -4 }, { 17153, 10, -4 }, { 2121, 10, -3 }, { -18347, 10, -4 }, { -20806, 10, -4 }, { -2582, 10, -3 }, { -7911, 10, -4 }, { -21362, 10, -4 }, { -21742, 10, -4 }, { 25243, 10, -4 }, { 907, 10, -4 }, { 1559, 10, -4 }, { -10336, 10, -4 }, { 9968, 10, -4 }, { 19935, 10, -4 }, { 16636, 10, -4 }, { 20918, 10, -4 }, { -12145, 10, -4 }, { -19824, 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 "002E4F8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 802209, 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 { 30727, 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 17697022649033533264", "10498660 4 10809337849797910175", "11578080 2 17969480736489723436", "11796584 16 18335419019613463954", "12236239 1 18113625560092271076", "12422481 6 17632028485069061119", "12633257 1 16630243718190569475", "12670546 177 12107780826558446219", "12892183 10 18131343129290883224", "12969540 114 13984671364570223272", "13009979 54 18410020930850776300", "13103583 49 18272658947708909635", "13140716 1 18060143167334616905", "13224815 77 17559680723325465037", "13383661 66 16084496797118334659", "13533116 47 18117561945217253235", "13544653 18 18272079505302506828", "13583140 156 17274528859034435896", "13675066 3 17846781793043901556", "13726171 33 17771659924419507073", "13911987 19 14563115593127484194", "13965767 371 12246586451609032585", "14178342 30 18270410368925309389", "14251751 18 18408603669057619546", "14251764 30 18186518783136445402", "14341114 176 18412549842170125267", "14420673 8 18270125595451255578", "14848178 5 18334285470739470130", "15061688 2 11024109867082918988", "15163728 17 9583523156797037952", "15183329 4 8286204981280854488", "15209289 33 18334014981946211611", "15238133 3 17916605166923150073", "15537594 2 17895474726474489090", "17349148 13 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "12 0.14", "16 -0.29", "19 -0.29", "2 -0.57", "23 0.06", "24 0.28", "25 0.66", "43 0.15", "50 0.15", "7 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 { 36, 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 { "6", "1 2 acceptor", "5 1 20 23 24 25 rings", "5 6 7 12 16 19 rings", "6 3 4 5 8 11 13 rings", "6 3 4 6 7 9 10 rings", "6 5 8 14 15 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }