PC-Compounds ::= { { id { id cid 2832140 }, 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, 75, 76, 77, 78 }, element { o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 47, 48, 48, 49, 50 }, aid2 { 35, 36, 9, 11, 51, 10, 12, 52, 11, 15, 12, 16, 19, 35, 63, 20, 36, 64, 15, 17, 16, 18, 13, 14, 21, 23, 22, 24, 25, 26, 19, 53, 20, 54, 27, 28, 22, 55, 56, 24, 57, 58, 27, 59, 28, 60, 61, 62, 31, 35, 37, 32, 36, 38, 33, 39, 34, 40, 41, 43, 42, 44, 45, 65, 46, 66, 47, 67, 48, 68, 45, 69, 46, 70, 49, 71, 50, 72, 73, 74, 49, 75, 50, 76, 77, 78 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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, 75, 76, 77, 78 }, conformers { { x { { 77334, 10, -4 }, { -77148, 10, -4 }, { 35525, 10, -4 }, { -35517, 10, -4 }, { 36018, 10, -4 }, { -36016, 10, -4 }, { 84445, 10, -4 }, { -84437, 10, -4 }, { 48785, 10, -4 }, { -48779, 10, -4 }, { 28301, 10, -4 }, { -28297, 10, -4 }, { 13913, 10, -4 }, { -13908, 10, -4 }, { 48829, 10, -4 }, { -48827, 10, -4 }, { 60388, 10, -4 }, { -6038, 10, -3 }, { 72502, 10, -4 }, { -72324, 10, -4 }, { 7402, 10, -4 }, { -6509, 10, -4 }, { 6512, 10, -4 }, { -7401, 10, -4 }, { 6109, 10, -3 }, { -61089, 10, -4 }, { 72869, 10, -4 }, { -72866, 10, -4 }, { 100196, 10, -4 }, { -100012, 10, -4 }, { 108174, 10, -4 }, { -108234, 10, -4 }, { 121455, 10, -4 }, { -121515, 10, -4 }, { 86147, 10, -4 }, { -86214, 10, -4 }, { 104742, 10, -4 }, { -104815, 10, -4 }, { 103513, 10, -4 }, { -103566, 10, -4 }, { 126119, 10, -4 }, { -126185, 10, -4 }, { 129685, 10, -4 }, { -129739, 10, -4 }, { 117805, 10, -4 }, { -117877, 10, -4 }, { 111827, 10, -4 }, { -111874, 10, -4 }, { 124888, 10, -4 }, { -124936, 10, -4 }, { 31874, 10, -4 }, { -31881, 10, -4 }, { 59312, 10, -4 }, { -59295, 10, -4 }, { 12877, 10, -4 }, { -11259, 10, -4 }, { 11386, 10, -4 }, { -12981, 10, -4 }, { 61478, 10, -4 }, { -6148, 10, -3 }, { 8237, 10, -3 }, { -82382, 10, -4 }, { 92898, 10, -4 }, { -92851, 10, -4 }, { 98349, 10, -4 }, { -98463, 10, -4 }, { 93379, 10, -4 }, { -93432, 10, -4 }, { 136294, 10, -4 }, { -13636, 10, -3 }, { 139929, 10, -4 }, { -139982, 10, -4 }, { 121534, 10, -4 }, { -121613, 10, -4 }, { 108102, 10, -4 }, { -108143, 10, -4 }, { 131355, 10, -4 }, { -131398, 10, -4 } }, y { { 18943, 10, -4 }, { 19079, 10, -4 }, { -7984, 10, -4 }, { -7868, 10, -4 }, { -30201, 10, -4 }, { -30081, 10, -4 }, { -3465, 10, -4 }, { -3202, 10, -4 }, { -11366, 10, -4 }, { -11209, 10, -4 }, { -1957, 10, -3 }, { -19473, 10, -4 }, { -1955, 10, -3 }, { -19497, 10, -4 }, { -25284, 10, -4 }, { -25126, 10, -4 }, { -3679, 10, -4 }, { -3488, 10, -4 }, { -10633, 10, -4 }, { -10509, 10, -4 }, { -8961, 10, -4 }, { -8935, 10, -4 }, { -30111, 10, -4 }, { -30085, 10, -4 }, { -32106, 10, -4 }, { -31911, 10, -4 }, { -24594, 10, -4 }, { -24364, 10, -4 }, { 15085, 10, -4 }, { 15302, 10, -4 }, { 17539, 10, -4 }, { 17411, 10, -4 }, { 21952, 10, -4 }, { 21905, 10, -4 }, { 1043, 10, -3 }, { 10678, 10, -4 }, { 16794, 10, -4 }, { 17593, 10, -4 }, { 15792, 10, -4 }, { 15158, 10, -4 }, { 23697, 10, -4 }, { 24156, 10, -4 }, { 24489, 10, -4 }, { 24013, 10, -4 }, { 2113, 10, -3 }, { 22008, 10, -4 }, { 18361, 10, -4 }, { 17308, 10, -4 }, { 22702, 10, -4 }, { 21728, 10, -4 }, { 1449, 10, -4 }, { 1553, 10, -4 }, { 7046, 10, -4 }, { 7222, 10, -4 }, { -657, 10, -4 }, { -613, 10, -4 }, { -38444, 10, -4 }, { -38399, 10, -4 }, { -42951, 10, -4 }, { -42755, 10, -4 }, { -29863, 10, -4 }, { -29568, 10, -4 }, { -9113, 10, -4 }, { -8884, 10, -4 }, { 14825, 10, -4 }, { 15968, 10, -4 }, { 12429, 10, -4 }, { 11717, 10, -4 }, { 2708, 10, -3 }, { 27609, 10, -4 }, { 27889, 10, -4 }, { 27465, 10, -4 }, { 22521, 10, -4 }, { 23788, 10, -4 }, { 16974, 10, -4 }, { 15532, 10, -4 }, { 24701, 10, -4 }, { 23399, 10, -4 } }, z { { -5881, 10, -4 }, { 514, 10, -3 }, { -241, 10, -3 }, { 273, 10, -3 }, { -2055, 10, -4 }, { 3228, 10, -4 }, { -6005, 10, -4 }, { 6132, 10, -4 }, { -3301, 10, -4 }, { 3745, 10, -4 }, { -1688, 10, -4 }, { 2455, 10, -4 }, { -629, 10, -4 }, { 1401, 10, -4 }, { -3059, 10, -4 }, { 4038, 10, -4 }, { -4267, 10, -4 }, { 4412, 10, -4 }, { -5012, 10, -4 }, { 541, 10, -3 }, { 5698, 10, -4 }, { 6714, 10, -4 }, { -5942, 10, -4 }, { -4927, 10, -4 }, { -3818, 10, -4 }, { 5055, 10, -4 }, { -4794, 10, -4 }, { 5738, 10, -4 }, { -7765, 10, -4 }, { 7155, 10, -4 }, { 3355, 10, -4 }, { -4035, 10, -4 }, { 1256, 10, -4 }, { -2114, 10, -4 }, { -6372, 10, -4 }, { 5972, 10, -4 }, { -20718, 10, -4 }, { 20053, 10, -4 }, { 16489, 10, -4 }, { -17088, 10, -4 }, { -11877, 10, -4 }, { 10939, 10, -4 }, { 1235, 10, -3 }, { -13301, 10, -4 }, { -22784, 10, -4 }, { 21941, 10, -4 }, { 27393, 10, -4 }, { -28088, 10, -4 }, { 25328, 10, -4 }, { -26199, 10, -4 }, { -2436, 10, -4 }, { 2145, 10, -4 }, { -4379, 10, -4 }, { 4112, 10, -4 }, { 10086, 10, -4 }, { 11848, 10, -4 }, { -10947, 10, -4 }, { -9168, 10, -4 }, { -3656, 10, -4 }, { 531, 10, -3 }, { -5384, 10, -4 }, { 6527, 10, -4 }, { -6552, 10, -4 }, { 6891, 10, -4 }, { -29278, 10, -4 }, { 28726, 10, -4 }, { 18544, 10, -4 }, { -19011, 10, -4 }, { -13727, 10, -4 }, { 12653, 10, -4 }, { 10972, 10, -4 }, { -1206, 10, -3 }, { -32889, 10, -4 }, { 31983, 10, -4 }, { 37501, 10, -4 }, { -38133, 10, -4 }, { 33822, 10, -4 }, { -34767, 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 "002B370C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1616971, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8655, 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 { "10168742 298 12895065228527780177", "10533779 1 18410857663446397638", "10533779 47 14490185021733682042", "11421887 45 18340477945717554488", "12559415 43 18130503133379869440", "13553643 46 17967250926944659612", "20105231 36 8862940576414376755", "21362267 313 18334856113934451842", "44280117 145 18340490092798281863", "44389302 135 11818997383769556817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 98735, 10, -2 }, { 7387, 10, -2 }, { 451, 10, -2 }, { 197, 10, -2 }, { 23, 10, -2 }, { 192, 10, -2 }, { -14, 10, -2 }, { -9746, 10, -2 }, { -202, 10, -2 }, { -13, 10, -2 }, { -8, 10, -2 }, { 15, 10, -2 }, { -23, 10, -1 }, { 357, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2272174, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 5083, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 21, 34, 25, 13, 23, 26, 3, 33, 15, 27, 28, 14, 35, 8, 30, 5, 18, 32, 1, 29, 20, 7, 16, 31, 12, 36, 2, 24, 17, 10, 19, 22, 9, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "74", "1 -0.57", "10 -0.15", "11 0.13", "12 0.13", "13 0.05", "14 0.05", "15 0.23", "16 0.23", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.09", "3 0.03", "30 0.09", "35 0.54", "36 0.54", "37 -0.15", "38 -0.15", "39 -0.15", "4 0.03", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.15", "44 -0.15", "45 -0.15", "46 -0.15", "47 -0.15", "48 -0.15", "49 -0.15", "5 -0.57", "50 -0.15", "51 0.27", "52 0.27", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.37", "64 0.37", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 -0.55", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "17", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "1 8 donor", "3 3 5 11 cation", "3 4 6 12 cation", "5 3 5 9 11 15 rings", "5 4 6 10 12 16 rings", "6 10 16 18 20 26 28 rings", "6 13 14 21 22 23 24 rings", "6 29 31 33 37 41 45 rings", "6 30 32 34 38 42 46 rings", "6 31 33 39 43 47 49 rings", "6 32 34 40 44 48 50 rings", "6 9 15 17 19 25 27 rings" } } }, count { heavy-atom 50, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 28 } } }