PC-Compounds ::= { { id { id cid 72678402 }, 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 }, element { o, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 59, 24, 29, 32, 14, 15, 16, 12, 20, 24, 19, 22, 51, 27, 30, 31, 9, 10, 12, 13, 14, 33, 34, 15, 35, 36, 16, 17, 18, 37, 38, 39, 19, 21, 40, 41, 42, 43, 44, 45, 18, 46, 47, 48, 49, 20, 23, 50, 22, 25, 26, 52, 53, 27, 28, 54, 29, 55, 56, 57, 29, 58, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 5, top 19, bottom 23, below 50, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 19381, 10, -4 }, { -31609, 10, -4 }, { 60552, 10, -4 }, { -23784, 10, -4 }, { -9239, 10, -4 }, { 27048, 10, -4 }, { -2878, 10, -3 }, { -4254, 10, -4 }, { -10799, 10, -4 }, { -4972, 10, -4 }, { -39489, 10, -4 }, { -1206, 10, -3 }, { 10087, 10, -4 }, { -24485, 10, -4 }, { -1898, 10, -3 }, { -36833, 10, -4 }, { -48396, 10, -4 }, { -33605, 10, -4 }, { 13692, 10, -4 }, { 4846, 10, -4 }, { 21849, 10, -4 }, { 3228, 10, -3 }, { 7948, 10, -4 }, { -19829, 10, -4 }, { 24751, 10, -4 }, { 45365, 10, -4 }, { -16316, 10, -4 }, { 37784, 10, -4 }, { 47942, 10, -4 }, { -27687, 10, -4 }, { -32927, 10, -4 }, { 7052, 10, -3 }, { -4226, 10, -4 }, { -11813, 10, -4 }, { -1661, 10, -4 }, { 1901, 10, -4 }, { -4049, 10, -3 }, { -22832, 10, -4 }, { -9072, 10, -4 }, { -31892, 10, -4 }, { -27652, 10, -4 }, { -18298, 10, -4 }, { -25957, 10, -4 }, { -37119, 10, -4 }, { -44944, 10, -4 }, { -54921, 10, -4 }, { -52485, 10, -4 }, { -27792, 10, -4 }, { -30204, 10, -4 }, { 6579, 10, -4 }, { 32277, 10, -4 }, { 9853, 10, -4 }, { -33, 10, -3 }, { 17013, 10, -4 }, { 52792, 10, -4 }, { -9123, 10, -4 }, { -11792, 10, -4 }, { 39896, 10, -4 }, { 21152, 10, -4 }, { -1997, 10, -3 }, { -37242, 10, -4 }, { -25289, 10, -4 }, { -34024, 10, -4 }, { -42727, 10, -4 }, { -25823, 10, -4 }, { 7993, 10, -3 }, { 7212, 10, -3 }, { 68304, 10, -4 } }, y { { 39731, 10, -4 }, { 23529, 10, -4 }, { -19776, 10, -4 }, { -27211, 10, -4 }, { 19976, 10, -4 }, { 13849, 10, -4 }, { 45701, 10, -4 }, { -4947, 10, -4 }, { -9243, 10, -4 }, { -16825, 10, -4 }, { -42661, 10, -4 }, { 7121, 10, -4 }, { -494, 10, -4 }, { -15908, 10, -4 }, { -22958, 10, -4 }, { -33719, 10, -4 }, { -54678, 10, -4 }, { -56492, 10, -4 }, { 12867, 10, -4 }, { 24679, 10, -4 }, { -7867, 10, -4 }, { 1377, 10, -4 }, { 3158, 10, -3 }, { 27191, 10, -4 }, { -21451, 10, -4 }, { -2296, 10, -4 }, { 40161, 10, -4 }, { -25271, 10, -4 }, { -15819, 10, -4 }, { 60205, 10, -4 }, { 3926, 10, -3 }, { -961, 10, -3 }, { -16337, 10, -4 }, { -63, 10, -3 }, { -13674, 10, -4 }, { -24804, 10, -4 }, { -37266, 10, -4 }, { 5272, 10, -4 }, { 8474, 10, -4 }, { -851, 10, -3 }, { -19307, 10, -4 }, { -31648, 10, -4 }, { -15904, 10, -4 }, { -39859, 10, -4 }, { -264, 10, -2 }, { -57211, 10, -4 }, { -56912, 10, -4 }, { -59943, 10, -4 }, { -60208, 10, -4 }, { 31728, 10, -4 }, { 2249, 10, -3 }, { 24417, 10, -4 }, { 38076, 10, -4 }, { -29049, 10, -4 }, { 5552, 10, -4 }, { 38542, 10, -4 }, { 46683, 10, -4 }, { -35761, 10, -4 }, { 44067, 10, -4 }, { 6278, 10, -3 }, { 64355, 10, -4 }, { 65205, 10, -4 }, { 28411, 10, -4 }, { 43066, 10, -4 }, { 41209, 10, -4 }, { -14527, 10, -4 }, { -4733, 10, -4 }, { -2427, 10, -4 } }, z { { 18056, 10, -4 }, { 794, 10, -4 }, { -9948, 10, -4 }, { 4207, 10, -4 }, { 6129, 10, -4 }, { 1522, 10, -4 }, { -11133, 10, -4 }, { 65, 10, -2 }, { -6877, 10, -4 }, { 16424, 10, -4 }, { -6321, 10, -4 }, { 12837, 10, -4 }, { 3973, 10, -4 }, { -5126, 10, -4 }, { 17409, 10, -4 }, { 5354, 10, -4 }, { -4786, 10, -4 }, { -6755, 10, -4 }, { 4196, 10, -4 }, { 6527, 10, -4 }, { 319, 10, -4 }, { -936, 10, -4 }, { 19809, 10, -4 }, { 533, 10, -4 }, { -2255, 10, -4 }, { -4309, 10, -4 }, { -6323, 10, -4 }, { -5656, 10, -4 }, { -6617, 10, -4 }, { -13118, 10, -4 }, { -23658, 10, -4 }, { -1077, 10, -3 }, { -12095, 10, -4 }, { -13604, 10, -4 }, { 26405, 10, -4 }, { 13442, 10, -4 }, { -15666, 10, -4 }, { 13011, 10, -4 }, { 23319, 10, -4 }, { -1852, 10, -4 }, { -1505, 10, -3 }, { 24075, 10, -4 }, { 22088, 10, -4 }, { 14458, 10, -4 }, { 6415, 10, -4 }, { -13052, 10, -4 }, { 499, 10, -3 }, { 1706, 10, -4 }, { -16343, 10, -4 }, { -166, 10, -3 }, { 1101, 10, -4 }, { 27878, 10, -4 }, { 22848, 10, -4 }, { -1754, 10, -4 }, { -5029, 10, -4 }, { -14422, 10, -4 }, { 1241, 10, -4 }, { -7586, 10, -4 }, { 26577, 10, -4 }, { -20463, 10, -4 }, { -16514, 10, -4 }, { -3668, 10, -4 }, { -22735, 10, -4 }, { -26759, 10, -4 }, { -31783, 10, -4 }, { -13448, 10, -4 }, { -1093, 10, -4 }, { -18736, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454FC0200000001" }, { 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 { 903718, 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 { 61072, 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 { "10258939 38 18121763174878204176", "10290309 65 18050580533844507539", "10411042 1 18271251637630186582", "11045515 52 18338804523385027515", "11093857 51 17256783621857041283", "11135609 149 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1325694, 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 { 3452, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 40, 54, 36, 61, 18, 44, 45, 14, 15, 60, 50, 19, 32, 25, 42, 58, 9, 29, 63, 20, 11, 12, 22, 52, 59, 17, 56, 43, 35, 34, 53, 8, 27, 62, 5, 41, 31, 23, 49, 38, 57, 7, 2, 24, 51, 48, 26, 13, 4, 37, 10, 46, 28, 30, 21, 3, 16, 33, 47, 55, 6, 39 } } } } }, 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 { "39", "1 -0.68", "11 -0.19", "12 0.3", "13 -0.18", "14 0.27", "15 0.27", "16 0.37", "17 -0.2", "18 -0.2", "19 -0.33", "2 -0.57", "20 0.48", "22 -0.15", "23 0.28", "24 0.57", "25 -0.15", "26 -0.15", "27 0.33", "28 -0.15", "29 0.08", "3 -0.36", "30 0.27", "31 0.27", "32 0.28", "37 0.1", "4 -0.81", "46 0.1", "47 0.1", "48 0.1", "49 0.1", "5 -0.66", "51 0.27", "54 0.15", "55 0.15", "58 0.15", "59 0.4", "6 0.03", "7 -0.81", "8 0.18" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 cation", "1 6 donor", "1 7 cation", "5 6 13 19 21 22 rings", "6 21 22 25 26 28 29 rings", "6 4 8 9 10 14 15 rings", "6 5 8 12 13 19 20 rings" } } }, count { heavy-atom 32, 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 1 } } }