PC-Compounds ::= { { id { id cid 60404097 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 15, 23, 26, 24, 27, 8, 11, 13, 12, 15, 39, 17, 19, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 37, 38, 40, 41, 42, 16, 17, 43, 44, 18, 45, 20, 21, 22, 23, 46, 25, 47, 24, 25, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, 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, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, 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, 52, 53, 54 }, conformers { { x { { 1533, 10, -3 }, { -35006, 10, -4 }, { 33899, 10, -4 }, { 57509, 10, -4 }, { -45789, 10, -4 }, { -28117, 10, -4 }, { 5796, 10, -4 }, { -35523, 10, -4 }, { -23057, 10, -4 }, { -2545, 10, -3 }, { -39119, 10, -4 }, { -38893, 10, -4 }, { -5768, 10, -3 }, { -67776, 10, -4 }, { -27011, 10, -4 }, { -147, 10, -2 }, { -2634, 10, -4 }, { 891, 10, -4 }, { 15612, 10, -4 }, { 26401, 10, -4 }, { 24979, 10, -4 }, { 38251, 10, -4 }, { 35404, 10, -4 }, { 47254, 10, -4 }, { 48677, 10, -4 }, { 21477, 10, -4 }, { 69275, 10, -4 }, { -33687, 10, -4 }, { -21623, 10, -4 }, { -14011, 10, -4 }, { -17663, 10, -4 }, { -2542, 10, -3 }, { -37935, 10, -4 }, { -44315, 10, -4 }, { -40722, 10, -4 }, { -47913, 10, -4 }, { -62516, 10, -4 }, { -55181, 10, -4 }, { -20943, 10, -4 }, { -77158, 10, -4 }, { -70051, 10, -4 }, { -64387, 10, -4 }, { -12321, 10, -4 }, { -17186, 10, -4 }, { -414, 10, -3 }, { 15563, 10, -4 }, { 40098, 10, -4 }, { 57609, 10, -4 }, { 22029, 10, -4 }, { 13099, 10, -4 }, { 19896, 10, -4 }, { 76368, 10, -4 }, { 74073, 10, -4 }, { 67266, 10, -4 } }, y { { 29461, 10, -4 }, { 27915, 10, -4 }, { -24496, 10, -4 }, { -19271, 10, -4 }, { -17713, 10, -4 }, { 11395, 10, -4 }, { 18378, 10, -4 }, { -7415, 10, -4 }, { -15704, 10, -4 }, { -29246, 10, -4 }, { -28131, 10, -4 }, { 2255, 10, -4 }, { -12701, 10, -4 }, { -2374, 10, -3 }, { 23675, 10, -4 }, { 31341, 10, -4 }, { 28765, 10, -4 }, { 35918, 10, -4 }, { 17808, 10, -4 }, { 8218, 10, -4 }, { -3665, 10, -4 }, { 1084, 10, -3 }, { -12928, 10, -4 }, { -10306, 10, -4 }, { 1578, 10, -4 }, { -26407, 10, -4 }, { -15823, 10, -4 }, { -184, 10, -3 }, { -17135, 10, -4 }, { -10943, 10, -4 }, { -3163, 10, -3 }, { -37124, 10, -4 }, { -25199, 10, -4 }, { -37755, 10, -4 }, { -31, 10, -2 }, { 801, 10, -3 }, { -5083, 10, -4 }, { -7934, 10, -4 }, { 8629, 10, -4 }, { -19448, 10, -4 }, { -29161, 10, -4 }, { -30935, 10, -4 }, { 28914, 10, -4 }, { 42023, 10, -4 }, { 44346, 10, -4 }, { -5285, 10, -4 }, { 19999, 10, -4 }, { 43, 10, -2 }, { -36099, 10, -4 }, { -26988, 10, -4 }, { -18856, 10, -4 }, { -24072, 10, -4 }, { -6864, 10, -4 }, { -14954, 10, -4 } }, z { { -15119, 10, -4 }, { -1348, 10, -4 }, { 12264, 10, -4 }, { -1442, 10, -4 }, { -2314, 10, -4 }, { 13456, 10, -4 }, { 6201, 10, -4 }, { -191, 10, -4 }, { 2974, 10, -4 }, { -3613, 10, -4 }, { -10163, 10, -4 }, { 11088, 10, -4 }, { -9099, 10, -4 }, { -11475, 10, -4 }, { 6957, 10, -4 }, { 11397, 10, -4 }, { 2764, 10, -4 }, { -8489, 10, -4 }, { -2524, 10, -4 }, { -2223, 10, -4 }, { 4942, 10, -4 }, { -9099, 10, -4 }, { 523, 10, -3 }, { -1645, 10, -4 }, { -8809, 10, -4 }, { 19011, 10, -4 }, { -8731, 10, -4 }, { -9493, 10, -4 }, { 13754, 10, -4 }, { -972, 10, -4 }, { -10929, 10, -4 }, { 4012, 10, -4 }, { -20676, 10, -4 }, { -9751, 10, -4 }, { 20475, 10, -4 }, { 8751, 10, -4 }, { -2884, 10, -4 }, { -18662, 10, -4 }, { 20097, 10, -4 }, { -1516, 10, -3 }, { -2232, 10, -4 }, { -18995, 10, -4 }, { 21824, 10, -4 }, { 11242, 10, -4 }, { -13013, 10, -4 }, { 10087, 10, -4 }, { -1463, 10, -3 }, { -14326, 10, -4 }, { 24078, 10, -4 }, { 11976, 10, -4 }, { 26788, 10, -4 }, { -7486, 10, -4 }, { -4645, 10, -4 }, { -19464, 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 "0399B18100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652668, 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 { 45676, 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 { "10448021 39 18336813256788774903", "10622 236 18189323585347831483", "10670039 82 18341894056765236226", "11014199 57 18266181806219445258", "11315621 246 18194412100234763924", "11479125 193 14927647832930284062", "11513181 2 18125726681825582190", "11552529 35 18197216953991798264", "12166972 35 18260828254497560023", "13533116 47 18195806491316155815", "13631057 29 18412545384447798000", "14068700 675 18272368689666431657", "14415361 349 18195812868978983974", "14866123 147 18271815614560216321", "14931854 50 18260545636542895399", "15001296 14 18336824315780468378", "15403338 16 18336256942628378791", "15537594 2 18336565861897133601", "15968369 26 17545865484033937649", "20028762 73 18411420579963915854", "20775438 99 17478304883980198215", "20775530 9 18337942459255793239", "208703 8 18342454867750922535", "23559900 14 18197208368573355523", "23622692 118 18412546517607364973", "3004659 81 18334570274104780127", "3729539 64 18335691798315804039", "397830 11 18059842949800641082", "4283 87 18333734585322563008", "46194498 28 17314503932145407957", "463206 1 18338243785613524945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 143, 10, -1 }, { 487, 10, -2 }, { 135, 10, -2 }, { 63, 10, -2 }, { 228, 10, -2 }, { -18, 10, -2 }, { -1442, 10, -2 }, { 497, 10, -2 }, { 176, 10, -2 }, { 9, 10, -2 }, { 9, 10, -2 }, { -11, 10, -2 }, { -284, 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 { 1092874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 168, 93, 154, 19, 26, 38, 123, 145, 65, 77, 101, 170, 167, 69, 74, 143, 111, 151, 24, 76, 51, 116, 4, 67, 49, 42, 64, 35, 105, 95, 88, 39, 155, 30, 20, 41, 27, 152, 44, 102, 32, 165, 21, 98, 118, 50, 66, 91, 137, 47, 54, 108, 5, 139, 114, 132, 9, 136, 84, 25, 110, 150, 68, 140, 133, 12, 73, 169, 28, 40, 115, 97, 34, 103, 59, 17, 164, 31, 37, 121, 22, 45, 72, 99, 52, 13, 82, 70, 18, 71, 159, 160, 63, 109, 106, 138, 61, 149, 163, 14, 94, 134, 141, 15, 104, 89, 29, 2, 166, 53, 158, 129, 90, 78, 127, 146, 3, 16, 142, 122, 128, 125, 7, 119, 57, 55, 92, 6, 80, 124, 86, 144, 46, 83, 8, 48, 79, 113, 36, 162, 43, 75, 81, 10, 126, 100, 117, 156, 58, 112, 131, 147, 107, 85, 135, 23, 148, 157, 153, 120, 87, 161, 11, 62, 56, 33, 130, 96, 60 } } } } }, 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 -0.08", "11 0.27", "12 0.3", "13 0.27", "15 0.57", "16 0.24", "17 0.05", "18 -0.11", "19 0.33", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "39 0.37", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.81", "6 -0.73", "7 -0.57", "8 0.27" } }, { 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 { 1, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 17 18 19 rings", "5 5 8 9 10 11 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }