PC-Compounds ::= { { id { id cid 68692103 }, 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 }, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 30, 34, 29, 9, 15, 45, 10, 17, 46, 15, 19, 17, 23, 21, 23, 25, 29, 62, 10, 11, 35, 12, 36, 13, 37, 38, 14, 39, 40, 14, 41, 42, 43, 44, 16, 18, 47, 48, 20, 19, 49, 50, 51, 52, 21, 24, 28, 25, 26, 27, 53, 29, 30, 54, 55, 56, 32, 57, 58, 33, 59, 60, 31, 61, 31, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 12, bottom 9, below 36, 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 }, conformers { { x { { -54792, 10, -4 }, { 225, 10, -2 }, { -9978, 10, -4 }, { -8712, 10, -4 }, { -8343, 10, -4 }, { 5736, 10, -4 }, { -3014, 10, -4 }, { 30953, 10, -4 }, { 2697, 10, -4 }, { 701, 10, -4 }, { 11843, 10, -4 }, { -3879, 10, -4 }, { 7303, 10, -4 }, { 5504, 10, -4 }, { -14491, 10, -4 }, { -27837, 10, -4 }, { -6962, 10, -4 }, { -26366, 10, -4 }, { -17179, 10, -4 }, { -18128, 10, -4 }, { -15569, 10, -4 }, { 52843, 10, -4 }, { 6956, 10, -4 }, { -31298, 10, -4 }, { 44929, 10, -4 }, { 52459, 10, -4 }, { 48243, 10, -4 }, { -26496, 10, -4 }, { 20466, 10, -4 }, { -42029, 10, -4 }, { -39622, 10, -4 }, { 57726, 10, -4 }, { 49119, 10, -4 }, { -65283, 10, -4 }, { 7825, 10, -4 }, { 104, 10, -2 }, { 22019, 10, -4 }, { 12411, 10, -4 }, { -14078, 10, -4 }, { -4302, 10, -4 }, { 14694, 10, -4 }, { -2119, 10, -4 }, { 15279, 10, -4 }, { 1592, 10, -4 }, { -15665, 10, -4 }, { -16024, 10, -4 }, { -29357, 10, -4 }, { -35769, 10, -4 }, { -21482, 10, -4 }, { -35903, 10, -4 }, { -11298, 10, -4 }, { -22788, 10, -4 }, { 63327, 10, -4 }, { -33465, 10, -4 }, { 45942, 10, -4 }, { 49039, 10, -4 }, { 42272, 10, -4 }, { 58592, 10, -4 }, { 37949, 10, -4 }, { 54507, 10, -4 }, { -24869, 10, -4 }, { 28639, 10, -4 }, { -47451, 10, -4 }, { 67691, 10, -4 }, { 58449, 10, -4 }, { 51069, 10, -4 }, { 5913, 10, -3 }, { 47027, 10, -4 }, { 41845, 10, -4 }, { -65177, 10, -4 }, { -65068, 10, -4 }, { -74752, 10, -4 } }, y { { -8555, 10, -4 }, { -35085, 10, -4 }, { 25956, 10, -4 }, { 11414, 10, -4 }, { 687, 10, -3 }, { -5785, 10, -4 }, { -26981, 10, -4 }, { -14645, 10, -4 }, { 2406, 10, -3 }, { 2212, 10, -3 }, { 36014, 10, -4 }, { 34939, 10, -4 }, { 48778, 10, -4 }, { 46603, 10, -4 }, { 17496, 10, -4 }, { 20292, 10, -4 }, { -1527, 10, -4 }, { 12194, 10, -4 }, { 969, 10, -4 }, { -9354, 10, -4 }, { -22408, 10, -4 }, { -9379, 10, -4 }, { -18421, 10, -4 }, { -4679, 10, -4 }, { -18205, 10, -4 }, { 5618, 10, -4 }, { -11027, 10, -4 }, { -30544, 10, -4 }, { -23411, 10, -4 }, { -13022, 10, -4 }, { -25969, 10, -4 }, { 8663, 10, -4 }, { -2531, 10, -3 }, { -17681, 10, -4 }, { 15258, 10, -4 }, { 19388, 10, -4 }, { 33585, 10, -4 }, { 37873, 10, -4 }, { 37567, 10, -4 }, { 33298, 10, -4 }, { 56697, 10, -4 }, { 52319, 10, -4 }, { 44662, 10, -4 }, { 55745, 10, -4 }, { 33911, 10, -4 }, { 13085, 10, -4 }, { 30937, 10, -4 }, { 16456, 10, -4 }, { 18206, 10, -4 }, { 8603, 10, -4 }, { -2851, 10, -4 }, { -7353, 10, -4 }, { -12627, 10, -4 }, { 5421, 10, -4 }, { -28776, 10, -4 }, { -1727, 10, -3 }, { 9567, 10, -4 }, { 11183, 10, -4 }, { -7427, 10, -4 }, { -4698, 10, -4 }, { -40717, 10, -4 }, { -5411, 10, -4 }, { -33046, 10, -4 }, { 4383, 10, -4 }, { 19493, 10, -4 }, { 4781, 10, -4 }, { -2945, 10, -3 }, { -25507, 10, -4 }, { -31867, 10, -4 }, { -26423, 10, -4 }, { -20471, 10, -4 }, { -12468, 10, -4 } }, z { { -9176, 10, -4 }, { -679, 10, -4 }, { 8117, 10, -4 }, { -16455, 10, -4 }, { 2221, 10, -3 }, { -10573, 10, -4 }, { -3166, 10, -4 }, { -7638, 10, -4 }, { 129, 10, -3 }, { -13836, 10, -4 }, { 4184, 10, -4 }, { -20878, 10, -4 }, { -2911, 10, -4 }, { -17902, 10, -4 }, { 17854, 10, -4 }, { 24217, 10, -4 }, { -11955, 10, -4 }, { 36856, 10, -4 }, { 32452, 10, -4 }, { -9162, 10, -4 }, { -4659, 10, -4 }, { 3097, 10, -4 }, { -6201, 10, -4 }, { -10683, 10, -4 }, { -671, 10, -3 }, { -621, 10, -4 }, { 17759, 10, -4 }, { -1762, 10, -4 }, { -4527, 10, -4 }, { -7713, 10, -4 }, { -3248, 10, -4 }, { -14574, 10, -4 }, { 22944, 10, -4 }, { -595, 10, -3 }, { 5344, 10, -4 }, { -18231, 10, -4 }, { 857, 10, -4 }, { 14979, 10, -4 }, { -1779, 10, -3 }, { -31718, 10, -4 }, { -1234, 10, -4 }, { 1436, 10, -4 }, { -22489, 10, -4 }, { -22509, 10, -4 }, { 5361, 10, -4 }, { -23276, 10, -4 }, { 26135, 10, -4 }, { 17727, 10, -4 }, { 44624, 10, -4 }, { 40815, 10, -4 }, { 4085, 10, -3 }, { 28049, 10, -4 }, { 2576, 10, -4 }, { -14061, 10, -4 }, { -4065, 10, -4 }, { -16817, 10, -4 }, { 325, 10, -4 }, { 6581, 10, -4 }, { 18937, 10, -4 }, { 24172, 10, -4 }, { 1751, 10, -4 }, { -11189, 10, -4 }, { -738, 10, -4 }, { -16045, 10, -4 }, { -16011, 10, -4 }, { -22335, 10, -4 }, { 21383, 10, -4 }, { 3369, 10, -3 }, { 18102, 10, -4 }, { -12547, 10, -4 }, { 4639, 10, -4 }, { -7695, 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 "0418288700000001" }, { 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 { 813184, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 48, 39, 68, 22, 74, 91, 5, 26, 92, 75, 81, 27, 63, 61, 12, 79, 82, 10, 34, 73, 18, 23, 88, 36, 84, 46, 43, 77, 70, 38, 49, 32, 47, 25, 65, 59, 89, 62, 80, 15, 76, 50, 72, 55, 69, 86, 90, 14, 6, 54, 31, 24, 45, 20, 78, 85, 44, 41, 64, 11, 28, 3, 87, 58, 33, 40, 19, 7, 42, 35, 37, 53, 51, 66, 71, 17, 57, 4, 67, 16, 2, 30, 56, 52, 13, 21, 60, 9, 29, 83 } } } } }, 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 { "29", "1 -0.36", "10 0.37", "15 0.44", "16 0.06", "17 0.41", "19 0.25", "2 -0.57", "21 0.31", "23 0.71", "24 -0.15", "25 0.3", "28 -0.15", "29 0.54", "3 -0.82", "30 0.08", "31 -0.15", "34 0.28", "4 -0.87", "45 0.4", "46 0.4", "5 -0.7", "54 0.15", "6 -0.62", "61 0.15", "62 0.37", "63 0.15", "7 -0.62", "8 -0.73", "9 0.37" } }, { 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 { 128, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 32 hydrophobe", "1 33 hydrophobe", "1 4 donor", "1 8 donor", "3 3 5 15 cation", "3 4 6 17 cation", "3 6 7 23 cation", "5 5 15 16 18 19 rings", "6 20 21 24 28 30 31 rings", "6 6 7 17 20 21 23 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }