PC-Compounds ::= { { id { id cid 69890187 }, 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, 79 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 19, 26, 33, 38, 9, 10, 13, 11, 12, 14, 15, 19, 61, 20, 23, 26, 24, 25, 65, 11, 39, 40, 12, 41, 42, 43, 44, 45, 46, 17, 18, 47, 19, 48, 49, 16, 20, 50, 21, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 22, 24, 25, 27, 28, 62, 63, 64, 29, 31, 30, 66, 33, 34, 32, 67, 32, 68, 69, 70, 71, 72, 35, 36, 73, 37, 74, 37, 75, 76, 77, 78, 79 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 20, bottom 16, below 50, parity counterclockwise, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -9769, 10, -4 }, { 4737, 10, -3 }, { 64361, 10, -4 }, { -62625, 10, -4 }, { -35292, 10, -4 }, { -2915, 10, -4 }, { 33278, 10, -4 }, { -19812, 10, -4 }, { -51792, 10, -4 }, { -59494, 10, -4 }, { -38423, 10, -4 }, { -46132, 10, -4 }, { -75364, 10, -4 }, { -2256, 10, -3 }, { 8792, 10, -4 }, { 77, 10, -2 }, { -7847, 10, -3 }, { -86497, 10, -4 }, { -11279, 10, -4 }, { 21455, 10, -4 }, { -464, 10, -3 }, { -14906, 10, -4 }, { 40842, 10, -4 }, { -7939, 10, -4 }, { -24299, 10, -4 }, { 37352, 10, -4 }, { -17113, 10, -4 }, { 54749, 10, -4 }, { -35838, 10, -4 }, { -28611, 10, -4 }, { 28564, 10, -4 }, { -37815, 10, -4 }, { 65869, 10, -4 }, { 56478, 10, -4 }, { 7872, 10, -3 }, { 69329, 10, -4 }, { 8045, 10, -3 }, { 76273, 10, -4 }, { -50939, 10, -4 }, { -53418, 10, -4 }, { -66929, 10, -4 }, { -59175, 10, -4 }, { -30645, 10, -4 }, { -38781, 10, -4 }, { -46957, 10, -4 }, { -44008, 10, -4 }, { -74867, 10, -4 }, { -21447, 10, -4 }, { -21665, 10, -4 }, { 9303, 10, -4 }, { 16346, 10, -4 }, { 778, 10, -3 }, { -77326, 10, -4 }, { -72268, 10, -4 }, { -88838, 10, -4 }, { -86496, 10, -4 }, { -85918, 10, -4 }, { -96298, 10, -4 }, { 23073, 10, -4 }, { 20003, 10, -4 }, { -4968, 10, -4 }, { 4091, 10, -3 }, { 35766, 10, -4 }, { -2924, 10, -4 }, { -24601, 10, -4 }, { -10065, 10, -4 }, { -43017, 10, -4 }, { -30371, 10, -4 }, { 18179, 10, -4 }, { 32016, 10, -4 }, { 2936, 10, -3 }, { -46685, 10, -4 }, { 47927, 10, -4 }, { 87818, 10, -4 }, { 70676, 10, -4 }, { 90452, 10, -4 }, { 73204, 10, -4 }, { 82061, 10, -4 }, { 82245, 10, -4 } }, y { { 21551, 10, -4 }, { 17939, 10, -4 }, { -11755, 10, -4 }, { 11313, 10, -4 }, { 2048, 10, -3 }, { 1104, 10, -3 }, { 8536, 10, -4 }, { -21387, 10, -4 }, { 2149, 10, -4 }, { 2499, 10, -3 }, { 6795, 10, -4 }, { 2964, 10, -3 }, { 6882, 10, -4 }, { 24908, 10, -4 }, { 4476, 10, -4 }, { -10825, 10, -4 }, { -7212, 10, -4 }, { 16602, 10, -4 }, { 1909, 10, -3 }, { 9917, 10, -4 }, { -16397, 10, -4 }, { -24071, 10, -4 }, { -3916, 10, -4 }, { -14914, 10, -4 }, { -27071, 10, -4 }, { 18554, 10, -4 }, { -28767, 10, -4 }, { -1395, 10, -4 }, { -34562, 10, -4 }, { -36273, 10, -4 }, { 30795, 10, -4 }, { -39113, 10, -4 }, { -5433, 10, -4 }, { 5061, 10, -4 }, { -3015, 10, -4 }, { 7479, 10, -4 }, { 3441, 10, -4 }, { -1553, 10, -3 }, { 1282, 10, -4 }, { -7894, 10, -4 }, { 32166, 10, -4 }, { 25714, 10, -4 }, { -39, 10, -4 }, { 6082, 10, -4 }, { 30428, 10, -4 }, { 39688, 10, -4 }, { 655, 10, -3 }, { 35795, 10, -4 }, { 22532, 10, -4 }, { 6891, 10, -4 }, { -15652, 10, -4 }, { -13697, 10, -4 }, { -8085, 10, -4 }, { -14829, 10, -4 }, { -9887, 10, -4 }, { 18802, 10, -4 }, { 26023, 10, -4 }, { 12316, 10, -4 }, { 5042, 10, -4 }, { 20463, 10, -4 }, { 9579, 10, -4 }, { -8823, 10, -4 }, { -1068, 10, -3 }, { -985, 10, -3 }, { -21913, 10, -4 }, { -26649, 10, -4 }, { -36764, 10, -4 }, { -39914, 10, -4 }, { 28192, 10, -4 }, { 37199, 10, -4 }, { 36539, 10, -4 }, { -44949, 10, -4 }, { 8223, 10, -4 }, { -5858, 10, -4 }, { 12495, 10, -4 }, { 5327, 10, -4 }, { -20419, 10, -4 }, { -22889, 10, -4 }, { -6795, 10, -4 } }, z { { -13508, 10, -4 }, { -16891, 10, -4 }, { -13289, 10, -4 }, { 3241, 10, -4 }, { 106, 10, -3 }, { 6035, 10, -4 }, { -697, 10, -4 }, { -20233, 10, -4 }, { -527, 10, -4 }, { -1073, 10, -4 }, { 5352, 10, -4 }, { 4818, 10, -4 }, { -2388, 10, -4 }, { 6707, 10, -4 }, { 67, 10, -3 }, { 1883, 10, -4 }, { 255, 10, -3 }, { 1419, 10, -4 }, { -1561, 10, -4 }, { 7383, 10, -4 }, { -4819, 10, -4 }, { 1363, 10, -4 }, { 1007, 10, -4 }, { -18093, 10, -4 }, { -8525, 10, -4 }, { -9715, 10, -4 }, { 14464, 10, -4 }, { 6074, 10, -4 }, { -5958, 10, -4 }, { 17179, 10, -4 }, { -10379, 10, -4 }, { 711, 10, -3 }, { -1314, 10, -4 }, { 18317, 10, -4 }, { 3542, 10, -4 }, { 23173, 10, -4 }, { 15786, 10, -4 }, { -20163, 10, -4 }, { -11444, 10, -4 }, { 3501, 10, -4 }, { 2538, 10, -4 }, { -12029, 10, -4 }, { 1893, 10, -4 }, { 16309, 10, -4 }, { 15745, 10, -4 }, { 964, 10, -4 }, { -1336, 10, -3 }, { 5806, 10, -4 }, { 17371, 10, -4 }, { -10019, 10, -4 }, { -2798, 10, -4 }, { 12465, 10, -4 }, { 13416, 10, -4 }, { -2282, 10, -4 }, { 188, 10, -4 }, { 12157, 10, -4 }, { -4126, 10, -4 }, { -988, 10, -4 }, { 17087, 10, -4 }, { 9936, 10, -4 }, { 15875, 10, -4 }, { -8785, 10, -4 }, { 7972, 10, -4 }, { -26223, 10, -4 }, { -29117, 10, -4 }, { 22451, 10, -4 }, { -13786, 10, -4 }, { 27266, 10, -4 }, { -12455, 10, -4 }, { -18565, 10, -4 }, { -1113, 10, -4 }, { 9442, 10, -4 }, { 24229, 10, -4 }, { -163, 10, -3 }, { 32712, 10, -4 }, { 1958, 10, -3 }, { -29469, 10, -4 }, { -14477, 10, -4 }, { -22993, 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 "042A708B00000004" }, { 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 { 914652, 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 { 66065, 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 { "10050765 1 18191871334594771808", "10119406 146 18341055120544755095", "11007060 377 18342742866877440361", "11135926 11 18337948992782473429", "11136131 41 18190456057298857779", "11578080 2 17058346297005936754", "12838862 33 18339063923131747741", "13150687 139 18201717306839638159", 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-2 }, { 286, 10, -2 }, { 56, 10, -2 }, { 83, 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 { 1556057, 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 { 4181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 185, 107, 67, 136, 36, 165, 88, 179, 30, 8, 95, 159, 134, 167, 141, 153, 172, 176, 111, 191, 96, 72, 9, 186, 166, 112, 164, 154, 45, 144, 122, 183, 138, 48, 106, 147, 178, 129, 26, 200, 115, 90, 37, 163, 175, 99, 133, 143, 78, 85, 89, 71, 170, 3, 173, 54, 149, 195, 184, 205, 156, 74, 139, 58, 203, 81, 12, 51, 155, 62, 188, 135, 59, 64, 56, 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"30 -0.15", "31 0.06", "32 -0.15", "33 0.08", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.81", "5 -0.81", "6 -0.73", "61 0.37", "64 0.15", "65 0.27", "66 0.15", "67 0.15", "68 0.15", "7 -0.66", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 0.03", "9 0.27" } }, { 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 { 142, 10, -1 } }, { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 donor", "1 8 cation", "1 8 donor", "3 13 17 18 hydrophobe", "5 8 21 22 24 25 rings", "6 22 25 27 29 30 32 rings", "6 28 33 34 35 36 37 rings", "6 4 5 9 10 11 12 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }