PC-Compound ::= { id { id cid 54664515 }, 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 }, element { o, o, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 15, 52, 14, 17, 21, 8, 10, 14, 12, 13, 21, 17, 26, 50, 9, 12, 32, 11, 15, 33, 11, 13, 34, 17, 35, 36, 37, 20, 16, 38, 39, 18, 19, 40, 23, 43, 44, 22, 41, 42, 25, 45, 24, 23, 46, 47, 48, 49, 25, 27, 51, 28, 53, 54, 29, 55, 30, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 10, bottom 17, below 35, parity clockwise, type tetrahedral }, planar { left 27, ltop 24, lbottom 55, right 29, rtop 58, rbottom 31, 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 }, conformers { { x { { -25817, 10, -4 }, { -26916, 10, -4 }, { 14864, 10, -4 }, { 15937, 10, -4 }, { -1781, 10, -3 }, { 5488, 10, -4 }, { 14051, 10, -4 }, { -16301, 10, -4 }, { -10398, 10, -4 }, { -5852, 10, -4 }, { -4829, 10, -4 }, { -6063, 10, -4 }, { 5495, 10, -4 }, { -27418, 10, -4 }, { -21166, 10, -4 }, { -39022, 10, -4 }, { 8995, 10, -4 }, { -44946, 10, -4 }, { -50269, 10, -4 }, { 15417, 10, -4 }, { 15758, 10, -4 }, { -62647, 10, -4 }, { -57072, 10, -4 }, { 26913, 10, -4 }, { 26271, 10, -4 }, { 27274, 10, -4 }, { 37899, 10, -4 }, { 37794, 10, -4 }, { 50619, 10, -4 }, { 51718, 10, -4 }, { 62034, 10, -4 }, { -25615, 10, -4 }, { -2798, 10, -4 }, { -7136, 10, -4 }, { -11324, 10, -4 }, { -10907, 10, -4 }, { -2363, 10, -4 }, { -17035, 10, -4 }, { -29646, 10, -4 }, { -3593, 10, -3 }, { -52024, 10, -4 }, { -47924, 10, -4 }, { -38018, 10, -4 }, { -48322, 10, -4 }, { 15621, 10, -4 }, { -68233, 10, -4 }, { -69375, 10, -4 }, { -54025, 10, -4 }, { -64336, 10, -4 }, { 8299, 10, -4 }, { 33991, 10, -4 }, { -32625, 10, -4 }, { 26746, 10, -4 }, { 29878, 10, -4 }, { 3532, 10, -3 }, { 35046, 10, -4 }, { 38059, 10, -4 }, { 53165, 10, -4 }, { 54975, 10, -4 }, { 51896, 10, -4 }, { 58933, 10, -4 }, { 69134, 10, -4 }, { 67258, 10, -4 }, { 58776, 10, -4 } }, y { { -20883, 10, -4 }, { 6162, 10, -4 }, { -2689, 10, -3 }, { 26037, 10, -4 }, { -1231, 10, -4 }, { 10012, 10, -4 }, { -29209, 10, -4 }, { -1557, 10, -4 }, { -15621, 10, -4 }, { -7467, 10, -4 }, { -20058, 10, -4 }, { 9371, 10, -4 }, { 2401, 10, -4 }, { 5096, 10, -4 }, { -25321, 10, -4 }, { 10737, 10, -4 }, { -25766, 10, -4 }, { 22783, 10, -4 }, { 371, 10, -4 }, { 3794, 10, -4 }, { 1911, 10, -3 }, { 7077, 10, -4 }, { 17237, 10, -4 }, { 20256, 10, -4 }, { 12862, 10, -4 }, { -3472, 10, -3 }, { 29254, 10, -4 }, { -23926, 10, -4 }, { 25233, 10, -4 }, { -29656, 10, -4 }, { 34511, 10, -4 }, { 112, 10, -4 }, { -14914, 10, -4 }, { -983, 10, -3 }, { -27838, 10, -4 }, { 19209, 10, -4 }, { 831, 10, -3 }, { -35394, 10, -4 }, { -25742, 10, -4 }, { 14274, 10, -4 }, { -2639, 10, -4 }, { -8743, 10, -4 }, { 27881, 10, -4 }, { 30204, 10, -4 }, { -1892, 10, -4 }, { 12181, 10, -4 }, { -97, 10, -4 }, { 123, 10, -2 }, { 25029, 10, -4 }, { -27904, 10, -4 }, { 13365, 10, -4 }, { -27178, 10, -4 }, { -41383, 10, -4 }, { -40772, 10, -4 }, { 39677, 10, -4 }, { -1788, 10, -3 }, { -17147, 10, -4 }, { 14747, 10, -4 }, { -35479, 10, -4 }, { -36179, 10, -4 }, { -21582, 10, -4 }, { 34072, 10, -4 }, { 31539, 10, -4 }, { 44897, 10, -4 } }, z { { 32644, 10, -4 }, { -21839, 10, -4 }, { 13029, 10, -4 }, { 19944, 10, -4 }, { -1973, 10, -4 }, { 6705, 10, -4 }, { -10121, 10, -4 }, { 12511, 10, -4 }, { 15171, 10, -4 }, { -7361, 10, -4 }, { 141, 10, -3 }, { 15907, 10, -4 }, { -506, 10, -3 }, { -9575, 10, -4 }, { 2004, 10, -3 }, { -1958, 10, -4 }, { 2299, 10, -4 }, { -9289, 10, -4 }, { -959, 10, -4 }, { -13974, 10, -4 }, { 9757, 10, -4 }, { -6822, 10, -4 }, { -16626, 10, -4 }, { -299, 10, -4 }, { -11471, 10, -4 }, { -12022, 10, -4 }, { 2162, 10, -4 }, { -14272, 10, -4 }, { 2985, 10, -4 }, { -16501, 10, -4 }, { 5556, 10, -4 }, { 17946, 10, -4 }, { 23041, 10, -4 }, { -1798, 10, -3 }, { -2854, 10, -4 }, { 1532, 10, -3 }, { 26176, 10, -4 }, { 212, 10, -2 }, { 1312, 10, -3 }, { 7901, 10, -4 }, { 9426, 10, -4 }, { -6592, 10, -4 }, { -16057, 10, -4 }, { -1937, 10, -4 }, { -23205, 10, -4 }, { 1116, 10, -4 }, { -11609, 10, -4 }, { -25925, 10, -4 }, { -19105, 10, -4 }, { -18388, 10, -4 }, { -19098, 10, -4 }, { 3557, 10, -3 }, { -20698, 10, -4 }, { -3267, 10, -4 }, { 3829, 10, -4 }, { -22991, 10, -4 }, { -5658, 10, -4 }, { 1635, 10, -4 }, { -7824, 10, -4 }, { -25289, 10, -4 }, { -18096, 10, -4 }, { -2759, 10, -4 }, { 147, 10, -2 }, { 6712, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421D4300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 777567, 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 { 55827, 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 { "10290309 65 17981337995355186112", "10764073 3 13846674795483848349", "11115154 58 17699845125536410241", "11578080 2 18042995170791164215", "11763715 3 16199315270107352162", "12597179 24 18336824294500622174", "12788726 201 17759810238999319694", "13149001 5 18189625951414812579", "13540713 4 18262534674510232506", "14068700 675 17843964741870702062", "14713325 29 18044088192813124395", "15064986 96 18411415138345412146", "15219462 58 17910155449073404729", "15664445 248 17983857774619814838", "15775530 1 18115329859045110915", "15927050 60 18200307857487349054", "167882 2 18342174462526412926", "17980427 26 17971165094409657575", "1813 80 17699271188697774239", "20554085 129 17916285286533495344", "20771845 165 18407479964338560132", "21033648 29 17821732702604092301", "21344244 246 18272647965440603894", "21756936 100 18042669775584990257", "21927370 108 17837224675115461026", "22182313 1 18189354491927062427", "23419403 2 18265078910025441315", "23559900 14 18115040644246741022", "244849 19 18263097607304604243", "3298306 158 18341055232825061188", "3411729 13 18334845109061882480", "5265222 85 17832436659086373988", "6669772 16 18343580776357839518", "9981440 41 18267858552734807392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 1136, 10, -2 }, { 453, 10, -2 }, { 209, 10, -2 }, { 361, 10, -2 }, { 146, 10, -2 }, { 93, 10, -2 }, { -827, 10, -2 }, { -455, 10, -2 }, { -744, 10, -2 }, { 28, 10, -2 }, { 104, 10, -2 }, { 99, 10, -2 }, { 434, 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 { 1273541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3324, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 8, 6, 5, 10, 7, 9, 11, 4, 2, 12, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "30", "1 -0.68", "10 0.44", "11 0.06", "12 0.3", "13 -0.03", "14 0.57", "15 0.28", "16 0.06", "17 0.57", "2 -0.57", "20 -0.15", "21 0.62", "24 0.01", "25 -0.15", "26 0.3", "27 -0.15", "29 -0.29", "3 -0.57", "31 0.14", "4 -0.57", "45 0.15", "5 -0.66", "50 0.37", "51 0.15", "52 0.4", "55 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 98, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 acceptor", "1 7 donor", "5 16 18 19 22 23 rings", "6 6 13 20 21 24 25 rings", "8 5 6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }