PC-Compounds ::= { { id { id cid 33649 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 5, 7, 19, 11, 43, 18, 12, 18, 42, 18, 44, 9, 11, 13, 15, 10, 16, 17, 12, 14, 26, 12, 27, 28, 14, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48, 25, 49, 50, 51 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 11, below 28, parity any, 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 }, conformers { { x { { 28705, 10, -4 }, { -41308, 10, -4 }, { 367, 10, -3 }, { 28451, 10, -4 }, { 35435, 10, -4 }, { -9691, 10, -4 }, { 12763, 10, -4 }, { -42663, 10, -4 }, { -38472, 10, -4 }, { -23393, 10, -4 }, { -34615, 10, -4 }, { -21735, 10, -4 }, { -35727, 10, -4 }, { -22462, 10, -4 }, { -57572, 10, -4 }, { -42642, 10, -4 }, { -43299, 10, -4 }, { 2181, 10, -4 }, { 3591, 10, -3 }, { 35337, 10, -4 }, { 41991, 10, -4 }, { 41017, 10, -4 }, { 47671, 10, -4 }, { 47184, 10, -4 }, { 53263, 10, -4 }, { -16451, 10, -4 }, { -32628, 10, -4 }, { -21424, 10, -4 }, { -41585, 10, -4 }, { -34024, 10, -4 }, { -13809, 10, -4 }, { -21731, 10, -4 }, { -62562, 10, -4 }, { -59459, 10, -4 }, { -62354, 10, -4 }, { -37847, 10, -4 }, { -401, 10, -2 }, { -53485, 10, -4 }, { -38309, 10, -4 }, { -54094, 10, -4 }, { -41472, 10, -4 }, { -9747, 10, -4 }, { -35279, 10, -4 }, { 10547, 10, -4 }, { 30547, 10, -4 }, { 424, 10, -2 }, { 4055, 10, -3 }, { 52418, 10, -4 }, { 61833, 10, -4 }, { 45853, 10, -4 }, { 56927, 10, -4 } }, y { { 20674, 10, -4 }, { 20427, 10, -4 }, { 11237, 10, -4 }, { 25892, 10, -4 }, { 27972, 10, -4 }, { 10461, 10, -4 }, { 16998, 10, -4 }, { -2712, 10, -4 }, { -11082, 10, -4 }, { -9378, 10, -4 }, { 10609, 10, -4 }, { 6057, 10, -4 }, { -10381, 10, -4 }, { -14924, 10, -4 }, { -95, 10, -3 }, { -5353, 10, -4 }, { -25756, 10, -4 }, { 12726, 10, -4 }, { 4541, 10, -4 }, { -2779, 10, -4 }, { -479, 10, -4 }, { -15513, 10, -4 }, { -13214, 10, -4 }, { -2073, 10, -3 }, { -34344, 10, -4 }, { -14265, 10, -4 }, { 15116, 10, -4 }, { 10019, 10, -4 }, { -18994, 10, -4 }, { -4036, 10, -4 }, { -11207, 10, -4 }, { -25854, 10, -4 }, { -10591, 10, -4 }, { 5105, 10, -4 }, { 4038, 10, -4 }, { -11001, 10, -4 }, { 5119, 10, -4 }, { -6165, 10, -4 }, { -31373, 10, -4 }, { -2627, 10, -3 }, { -31207, 10, -4 }, { 11676, 10, -4 }, { 27998, 10, -4 }, { 18369, 10, -4 }, { 1088, 10, -4 }, { 5174, 10, -4 }, { -21283, 10, -4 }, { -17185, 10, -4 }, { -35041, 10, -4 }, { -41851, 10, -4 }, { -36748, 10, -4 } }, z { { 943, 10, -4 }, { -3006, 10, -4 }, { -14831, 10, -4 }, { -12586, 10, -4 }, { 11513, 10, -4 }, { 4028, 10, -4 }, { 5898, 10, -4 }, { 6211, 10, -4 }, { -6304, 10, -4 }, { -292, 10, -3 }, { 4753, 10, -4 }, { -2468, 10, -4 }, { 17829, 10, -4 }, { 11511, 10, -4 }, { 8441, 10, -4 }, { -19994, 10, -4 }, { -6339, 10, -4 }, { -274, 10, -3 }, { 482, 10, -4 }, { -11252, 10, -4 }, { 1186, 10, -3 }, { -11622, 10, -4 }, { 11489, 10, -4 }, { -252, 10, -4 }, { -645, 10, -4 }, { -9807, 10, -4 }, { 14548, 10, -4 }, { -12684, 10, -4 }, { 2122, 10, -3 }, { 26599, 10, -4 }, { 17075, 10, -4 }, { 11501, 10, -4 }, { 9863, 10, -4 }, { 1737, 10, -3 }, { -47, 10, -4 }, { -28078, 10, -4 }, { -21623, 10, -4 }, { -21376, 10, -4 }, { -14322, 10, -4 }, { -8165, 10, -4 }, { 2941, 10, -4 }, { 1411, 10, -3 }, { -3956, 10, -4 }, { 15841, 10, -4 }, { -20193, 10, -4 }, { 21119, 10, -4 }, { -20819, 10, -4 }, { 20423, 10, -4 }, { 6141, 10, -4 }, { 2277, 10, -4 }, { -10683, 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 "000083710000000B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725297, 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 { 50807, 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 { "10498660 4 9223221954050711158", "10670039 82 9295292768151327618", "10928967 22 18040997310935316274", "11405975 8 18413393120291715953", "11595378 159 15410906158079015234", "12107183 9 18127421046465584801", "12596602 18 16415191325952317298", "12616971 3 18202283610846038615", "12633257 1 18060145335844461534", "13533116 47 18411139177389050465", "13551218 46 18410578396700296163", "13583140 156 17345738815248641049", "13782708 43 17676776491433814123", "13914758 101 18342731894027250549", "14347332 77 18341607170640980943", "14420673 8 18264496078679014803", "14848178 5 18411691093440022318", "14866123 147 17834679288306001712", "15250474 111 18200305657830934510", "15788980 27 18410855447259097173", "17349148 13 17703794725425851381", "17492 89 18340206387767465735", "17818456 19 18200886058331710833", "17857418 61 18272365399547227759", "1813 80 17603307059186646516", "1979834 28 17346039970256164718", "20403669 9 18409451349794650682", "20645477 70 18335136544278631960", "20775530 9 18046910373254181994", "23559900 14 18334857221038741316", "3004659 81 18411142445927948748", "341906 21 14979962492488187144", "3421961 26 18412825777182550912", "34797466 226 11674881065568136841", "44062 13 18262799553759236933", "497634 4 7925918080327029315", "5104073 3 18130513023839712891", "543368 44 10809352143702428263", "559249 180 18263645065653587793", "7970288 3 18123470476135002222", "960060 61 17749398065784167254", "9709674 26 18335705000084701875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4849, 10, -1 }, { 1397, 10, -2 }, { 306, 10, -2 }, { 146, 10, -2 }, { 145, 10, -2 }, { 26, 10, -2 }, { 13, 10, -2 }, { 714, 10, -2 }, { -1, 10, 0 }, { 373, 10, -2 }, { 14, 10, -2 }, { -5, 10, -1 }, { 15, 10, -2 }, { 4, 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 { 1019524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 11, 137, 43, 57, 146, 89, 179, 131, 187, 138, 106, 167, 108, 134, 132, 162, 155, 176, 81, 93, 13, 180, 50, 156, 184, 60, 27, 182, 62, 190, 76, 33, 80, 61, 88, 147, 64, 35, 149, 110, 126, 5, 53, 70, 99, 161, 34, 82, 6, 148, 39, 188, 115, 107, 135, 101, 105, 171, 21, 154, 90, 153, 65, 95, 45, 103, 73, 87, 66, 69, 114, 151, 36, 23, 124, 172, 102, 79, 178, 20, 92, 183, 185, 71, 55, 24, 111, 144, 97, 44, 118, 14, 165, 120, 17, 128, 181, 85, 54, 175, 26, 104, 164, 51, 186, 41, 31, 15, 47, 86, 56, 139, 58, 30, 8, 72, 123, 169, 12, 174, 129, 77, 116, 75, 28, 67, 141, 68, 173, 168, 109, 59, 38, 170, 9, 150, 145, 29, 1, 122, 52, 48, 40, 94, 166, 63, 84, 18, 157, 49, 130, 16, 163, 7, 159, 19, 91, 127, 119, 125, 140, 152, 98, 74, 4, 3, 160, 100, 136, 2, 83, 158, 121, 143, 10, 177, 46, 25, 112, 142, 96, 117, 42, 78, 189, 37, 113, 133, 32, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.45", "11 0.28", "12 0.3", "18 0.87", "19 -0.01", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.14", "3 -0.57", "4 -0.65", "42 0.37", "43 0.4", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.73", "7 -0.79" } }, { 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 { 6, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 9 16 17 hydrophobe", "6 19 20 21 22 23 24 rings", "7 8 9 10 11 12 13 14 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }