PC-Compounds ::= { { id { id cid 60184248 }, 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 }, element { o, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 53, 21, 23, 27, 32, 10, 14, 21, 16, 17, 23, 15, 19, 45, 23, 29, 54, 10, 11, 12, 13, 34, 35, 15, 18, 16, 36, 37, 17, 38, 39, 15, 20, 40, 41, 42, 43, 44, 19, 22, 24, 46, 47, 25, 26, 48, 27, 49, 28, 50, 51, 27, 52, 30, 55, 56, 31, 57, 58, 59, 60, 61, 33, 62, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, double, double, 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, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 14, above 5, top 20, bottom 15, below 40, 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 }, conformers { { x { { -49133, 10, -4 }, { -5095, 10, -4 }, { 50774, 10, -4 }, { -21531, 10, -4 }, { -15523, 10, -4 }, { 31133, 10, -4 }, { -30846, 10, -4 }, { 51416, 10, -4 }, { 1897, 10, -4 }, { -4085, 10, -4 }, { -9696, 10, -4 }, { 11007, 10, -4 }, { 10418, 10, -4 }, { -27451, 10, -4 }, { -22664, 10, -4 }, { 23673, 10, -4 }, { 23405, 10, -4 }, { -10068, 10, -4 }, { -23444, 10, -4 }, { -36122, 10, -4 }, { -14797, 10, -4 }, { -421, 10, -4 }, { 44839, 10, -4 }, { -27616, 10, -4 }, { -26711, 10, -4 }, { -4442, 10, -4 }, { -17859, 10, -4 }, { -24421, 10, -4 }, { 65523, 10, -4 }, { -3639, 10, -3 }, { 68187, 10, -4 }, { -35434, 10, -4 }, { 61478, 10, -4 }, { 3555, 10, -4 }, { -79, 10, -2 }, { 5484, 10, -4 }, { 14153, 10, -4 }, { 13137, 10, -4 }, { 4548, 10, -4 }, { -33396, 10, -4 }, { 21318, 10, -4 }, { 29879, 10, -4 }, { 28915, 10, -4 }, { 21338, 10, -4 }, { -40835, 10, -4 }, { -32151, 10, -4 }, { -3697, 10, -3 }, { 10147, 10, -4 }, { -38189, 10, -4 }, { -28197, 10, -4 }, { -35614, 10, -4 }, { 3078, 10, -4 }, { -54497, 10, -4 }, { 46751, 10, -4 }, { -15659, 10, -4 }, { -22234, 10, -4 }, { 69337, 10, -4 }, { 70723, 10, -4 }, { -45254, 10, -4 }, { -3429, 10, -3 }, { -38704, 10, -4 }, { 64654, 10, -4 }, { 79002, 10, -4 }, { -36556, 10, -4 }, { -41261, 10, -4 }, { -39241, 10, -4 }, { 64167, 10, -4 }, { 50572, 10, -4 }, { 64667, 10, -4 } }, y { { 10477, 10, -4 }, { 42083, 10, -4 }, { 109, 10, -4 }, { -58742, 10, -4 }, { 22031, 10, -4 }, { 8032, 10, -4 }, { -11473, 10, -4 }, { 751, 10, -3 }, { 3785, 10, -4 }, { 17408, 10, -4 }, { -5593, 10, -4 }, { -1904, 10, -4 }, { 5944, 10, -4 }, { 13181, 10, -4 }, { -929, 10, -4 }, { 6368, 10, -4 }, { 13698, 10, -4 }, { -19644, 10, -4 }, { -23004, 10, -4 }, { 15311, 10, -4 }, { 34496, 10, -4 }, { -29909, 10, -4 }, { 4867, 10, -4 }, { -36014, 10, -4 }, { 38606, 10, -4 }, { -42964, 10, -4 }, { -45963, 10, -4 }, { 52301, 10, -4 }, { 487, 10, -3 }, { 57277, 10, -4 }, { -9193, 10, -4 }, { -61171, 10, -4 }, { -11853, 10, -4 }, { 25211, 10, -4 }, { 16315, 10, -4 }, { -2627, 10, -4 }, { -12097, 10, -4 }, { -3829, 10, -4 }, { 11035, 10, -4 }, { 15314, 10, -4 }, { 16378, 10, -4 }, { 154, 10, -3 }, { 13801, 10, -4 }, { 24155, 10, -4 }, { -10865, 10, -4 }, { 10126, 10, -4 }, { 25971, 10, -4 }, { -27871, 10, -4 }, { -37674, 10, -4 }, { 31288, 10, -4 }, { 38827, 10, -4 }, { -50781, 10, -4 }, { 11973, 10, -4 }, { 1189, 10, -3 }, { 52041, 10, -4 }, { 59651, 10, -4 }, { 12331, 10, -4 }, { 6339, 10, -4 }, { 58122, 10, -4 }, { 67143, 10, -4 }, { 50443, 10, -4 }, { -1661, 10, -3 }, { -10616, 10, -4 }, { -71839, 10, -4 }, { -5916, 10, -3 }, { -55711, 10, -4 }, { -21824, 10, -4 }, { -11436, 10, -4 }, { -4545, 10, -4 } }, z { { -13653, 10, -4 }, { 13, 10, -2 }, { -17641, 10, -4 }, { 7946, 10, -4 }, { -4243, 10, -4 }, { -8126, 10, -4 }, { -16, 10, -4 }, { 4053, 10, -4 }, { -7351, 10, -4 }, { -12369, 10, -4 }, { -4204, 10, -4 }, { -18534, 10, -4 }, { 5421, 10, -4 }, { -3994, 10, -4 }, { -2906, 10, -4 }, { -20624, 10, -4 }, { 3022, 10, -4 }, { -1287, 10, -4 }, { 109, 10, -3 }, { -164, 10, -2 }, { 2051, 10, -4 }, { -219, 10, -4 }, { -7903, 10, -4 }, { 4156, 10, -4 }, { 10341, 10, -4 }, { 2852, 10, -4 }, { 496, 10, -3 }, { 16493, 10, -4 }, { 5817, 10, -4 }, { 24476, 10, -4 }, { 11049, 10, -4 }, { 9994, 10, -4 }, { 24451, 10, -4 }, { -12834, 10, -4 }, { -2261, 10, -3 }, { -27989, 10, -4 }, { -16102, 10, -4 }, { 964, 10, -3 }, { 13171, 10, -4 }, { 4941, 10, -4 }, { -244, 10, -2 }, { -28243, 10, -4 }, { 12412, 10, -4 }, { 507, 10, -4 }, { 141, 10, -3 }, { -25197, 10, -4 }, { -18771, 10, -4 }, { -1635, 10, -4 }, { 5817, 10, -4 }, { 18353, 10, -4 }, { 3969, 10, -4 }, { 3616, 10, -4 }, { -21623, 10, -4 }, { 1186, 10, -3 }, { 23093, 10, -4 }, { 8645, 10, -4 }, { 12872, 10, -4 }, { -3711, 10, -4 }, { 18109, 10, -4 }, { 28723, 10, -4 }, { 32707, 10, -4 }, { 3788, 10, -4 }, { 1211, 10, -3 }, { 12195, 10, -4 }, { 94, 10, -3 }, { 18693, 10, -4 }, { 28082, 10, -4 }, { 23637, 10, -4 }, { 31951, 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 "039656B800000001" }, { 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 { 724412, 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 { 71222, 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 { "10074138 170 18412825767943939144", "10622 236 17750219478581051994", "1100329 8 18194980758199811915", "11049842 53 18048623451156039830", "11135609 149 17258476268648575023", "11136131 41 17903363602735132081", "11297750 10 17832699446385546879", "12293681 160 18268407115323481341", "12988421 55 18050280376119119260", "13140716 1 18196664101295246181", "13540713 5 17480845439125185397", "13955234 65 17330294774572860785", "140371 6 18341908414703685765", "14565420 104 17695642753039905697", "14844126 61 18261951950601045290", "14866123 147 18263078967658775083", "15042514 8 18263645224203946142", "15361156 5 18130510825186118876", "15878777 1 17541987424496511117", "15927050 60 17909283390270910117", "19319366 153 17837785425966563729", "20642791 105 18115022026070220335", "21639891 77 18266177421463543763", "283562 15 18341326683475515549", "3383291 50 18336822000825264098", "3633792 109 17972858285980711381", "4144715 1 18342177766026767672", "4409770 3 18260823843571557943", "463206 1 17610622291073813250", "6058803 2 18114758130774668316", "6679774 75 17537465941174381098", "6697151 62 17837479018789102775", "70251023 43 17538845093489975163", "7970288 3 17755860076073745106", "79837 15 18338240358203417490", "9981440 41 18263082111336907049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63572, 10, -2 }, { 1102, 10, -2 }, { 874, 10, -2 }, { 181, 10, -2 }, { 259, 10, -1 }, { 628, 10, -2 }, { -19, 10, -2 }, { -309, 10, -2 }, { -401, 10, -2 }, { -169, 10, -1 }, { -676, 10, -2 }, { 69, 10, -2 }, { -142, 10, -2 }, { -175, 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 { 134225, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3545, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 25, 16, 15, 9, 6, 24, 7, 17, 10, 18, 4, 13, 19, 26, 23, 8, 14, 22, 27, 21, 12, 3, 11, 2, 5 } } } } }, 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 { "32", "1 -0.68", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "19 -0.15", "2 -0.57", "20 0.28", "21 0.57", "22 -0.15", "23 0.69", "24 -0.15", "25 0.06", "26 -0.15", "27 0.08", "29 0.3", "3 -0.57", "32 0.28", "4 -0.36", "45 0.27", "48 0.15", "49 0.15", "5 -0.66", "52 0.15", "53 0.4", "54 0.37", "6 -0.66", "7 0.03", "8 -0.73", "9 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 { 106, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 33 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 7 11 15 18 19 rings", "6 18 19 22 24 26 27 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 33, 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 } } }