PC-Compounds ::= { { id { id cid 59507660 }, 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 }, element { s, f, f, f, o, n, n, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 32, 32, 33, 34, 34 }, aid2 { 30, 31, 35, 35, 35, 16, 17, 14, 15, 19, 18, 21, 22, 19, 24, 19, 25, 25, 30, 60, 23, 30, 33, 36, 36, 64, 65, 16, 37, 38, 17, 39, 40, 41, 42, 43, 44, 20, 45, 46, 23, 47, 48, 27, 49, 50, 28, 51, 52, 31, 26, 29, 26, 53, 54, 55, 56, 57, 58, 59, 32, 33, 61, 34, 35, 62, 36, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { -24198, 10, -4 }, { 48785, 10, -4 }, { 32761, 10, -4 }, { 31574, 10, -4 }, { -8813, 10, -4 }, { 2011, 10, -4 }, { -66761, 10, -4 }, { 21049, 10, -4 }, { -1016, 10, -4 }, { -3604, 10, -4 }, { -26114, 10, -4 }, { 61395, 10, -4 }, { 81902, 10, -4 }, { 10724, 10, -4 }, { -1077, 10, -3 }, { 276, 10, -3 }, { -17587, 10, -4 }, { -55375, 10, -4 }, { 7611, 10, -4 }, { -50262, 10, -4 }, { -68386, 10, -4 }, { -79, 10, -1 }, { -38924, 10, -4 }, { 26106, 10, -4 }, { 4717, 10, -4 }, { 18352, 10, -4 }, { -5578, 10, -3 }, { -90827, 10, -4 }, { 40508, 10, -4 }, { -17545, 10, -4 }, { -39896, 10, -4 }, { 47406, 10, -4 }, { 47903, 10, -4 }, { 6129, 10, -3 }, { 40247, 10, -4 }, { 67755, 10, -4 }, { 14739, 10, -4 }, { 19132, 10, -4 }, { -17674, 10, -4 }, { -8786, 10, -4 }, { -294, 10, -4 }, { 8899, 10, -4 }, { -26513, 10, -4 }, { -20766, 10, -4 }, { -46668, 10, -4 }, { -57814, 10, -4 }, { -47188, 10, -4 }, { -58248, 10, -4 }, { -71096, 10, -4 }, { -76282, 10, -4 }, { -81317, 10, -4 }, { -77901, 10, -4 }, { 22723, 10, -4 }, { -58235, 10, -4 }, { -51448, 10, -4 }, { -48155, 10, -4 }, { -99202, 10, -4 }, { -88449, 10, -4 }, { -94457, 10, -4 }, { 1701, 10, -4 }, { -48764, 10, -4 }, { 43136, 10, -4 }, { 66955, 10, -4 }, { 86869, 10, -4 }, { 8658, 10, -3 } }, y { { 41354, 10, -4 }, { 4233, 10, -4 }, { -7482, 10, -4 }, { 14172, 10, -4 }, { -48576, 10, -4 }, { -22866, 10, -4 }, { -17, 10, -2 }, { -937, 10, -3 }, { 285, 10, -4 }, { 23956, 10, -4 }, { 15576, 10, -4 }, { 5111, 10, -4 }, { 6195, 10, -4 }, { -34665, 10, -4 }, { -2467, 10, -3 }, { -46859, 10, -4 }, { -37393, 10, -4 }, { 74, 10, -2 }, { -10052, 10, -4 }, { 11283, 10, -4 }, { -8815, 10, -4 }, { 5599, 10, -4 }, { 20725, 10, -4 }, { 3135, 10, -4 }, { 12494, 10, -4 }, { 14548, 10, -4 }, { -16468, 10, -4 }, { -3841, 10, -4 }, { 3901, 10, -4 }, { 25536, 10, -4 }, { 34482, 10, -4 }, { 4222, 10, -4 }, { 4367, 10, -4 }, { 4985, 10, -4 }, { 3793, 10, -4 }, { 5401, 10, -4 }, { -36322, 10, -4 }, { -33361, 10, -4 }, { -16321, 10, -4 }, { -25397, 10, -4 }, { -45977, 10, -4 }, { -55875, 10, -4 }, { -39402, 10, -4 }, { -36449, 10, -4 }, { 2995, 10, -4 }, { 16381, 10, -4 }, { 2216, 10, -4 }, { 15807, 10, -4 }, { -2045, 10, -4 }, { -16354, 10, -4 }, { 1331, 10, -3 }, { 10678, 10, -4 }, { 24466, 10, -4 }, { -24129, 10, -4 }, { -21662, 10, -4 }, { -10126, 10, -4 }, { 1441, 10, -4 }, { -12454, 10, -4 }, { -7427, 10, -4 }, { 3264, 10, -3 }, { 40654, 10, -4 }, { 4152, 10, -4 }, { 5265, 10, -4 }, { 2231, 10, -4 }, { 6441, 10, -4 } }, z { { 652, 10, -3 }, { -3158, 10, -3 }, { -22703, 10, -4 }, { -22761, 10, -4 }, { 9425, 10, -4 }, { 6007, 10, -4 }, { -5571, 10, -4 }, { 5122, 10, -4 }, { 5936, 10, -4 }, { 5835, 10, -4 }, { 6813, 10, -4 }, { 1634, 10, -3 }, { 4264, 10, -4 }, { 5764, 10, -4 }, { 13027, 10, -4 }, { 1251, 10, -4 }, { 812, 10, -3 }, { -6215, 10, -4 }, { 5678, 10, -4 }, { 7792, 10, -4 }, { -18258, 10, -4 }, { -2233, 10, -4 }, { 7284, 10, -4 }, { 4804, 10, -4 }, { 5592, 10, -4 }, { 5018, 10, -4 }, { -21915, 10, -4 }, { -887, 10, -4 }, { 4225, 10, -4 }, { 6385, 10, -4 }, { 7209, 10, -4 }, { -7844, 10, -4 }, { 15935, 10, -4 }, { -7836, 10, -4 }, { -20956, 10, -4 }, { 4413, 10, -4 }, { 15835, 10, -4 }, { -1149, 10, -4 }, { 11391, 10, -4 }, { 23791, 10, -4 }, { -9246, 10, -4 }, { 2169, 10, -4 }, { 1413, 10, -3 }, { -2335, 10, -4 }, { -11152, 10, -4 }, { -12061, 10, -4 }, { 13166, 10, -4 }, { 13777, 10, -4 }, { -26456, 10, -4 }, { -1743, 10, -3 }, { -9692, 10, -4 }, { 7404, 10, -4 }, { 4749, 10, -4 }, { -29366, 10, -4 }, { -13296, 10, -4 }, { -26538, 10, -4 }, { 3812, 10, -4 }, { 5449, 10, -4 }, { -10567, 10, -4 }, { 5547, 10, -4 }, { 7501, 10, -4 }, { 25695, 10, -4 }, { -17092, 10, -4 }, { -362, 10, -3 }, { 13241, 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 "038C03CC00000012" }, { 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 { 988099, 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 { 55823, 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 { "11135926 11 18409440372569982975", "11136131 41 18116708521819616131", "11991303 11 17676492799737215283", "12788726 201 17900566741422605226", "13617811 41 18335140886691710509", "13631057 29 18272084973002240113", "13692114 37 18341044207143203346", "14294032 229 18261106327412285804", "14394314 77 18342458094252771241", "14767858 380 18407761435035659557", "15131766 46 15504372459523505372", "15328829 1 17603862326007610104", "15538507 32 18264770029290078933", "15890870 6 18334290990384602691", "19311894 1 17985253317506914207", "20028762 73 18343860026436170749", "20511986 3 17458630077115501104", "20775438 99 18128532863037455277", "21054139 6 18411979143985289233", "21792965 78 18340775828081538654", "21814621 53 15697439905889466280", "22149856 69 18048626753875958905", "23569917 315 18336547101797243106", "437795 70 18059579139333608151", "57527295 17 17128767625428047390", "5912855 24 18055355739547491209", "6371009 1 18333452040598899780", "6691757 9 18410300216105751530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67717, 10, -2 }, { 2028, 10, -2 }, { 48, 10, -1 }, { 183, 10, -2 }, { 1404, 10, -2 }, { 458, 10, -2 }, { -163, 10, -2 }, { -505, 10, -2 }, { -606, 10, -2 }, { 433, 10, -2 }, { 214, 10, -2 }, { -156, 10, -2 }, { 26, 10, -2 }, { -165, 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 { 1428799, 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 { 3844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 18, 70, 27, 112, 108, 124, 117, 64, 107, 139, 119, 13, 145, 47, 129, 22, 106, 80, 91, 110, 90, 67, 131, 121, 46, 51, 146, 113, 109, 132, 130, 104, 39, 65, 123, 136, 135, 82, 54, 101, 44, 55, 102, 95, 127, 74, 20, 21, 97, 125, 76, 19, 83, 84, 40, 96, 134, 116, 98, 99, 58, 77, 45, 133, 118, 78, 69, 86, 63, 38, 73, 92, 128, 141, 35, 33, 71, 62, 15, 49, 26, 111, 115, 43, 105, 48, 41, 79, 50, 144, 34, 93, 53, 60, 52, 103, 143, 28, 59, 7, 68, 5, 137, 16, 72, 142, 14, 8, 66, 61, 36, 120, 11, 87, 122, 12, 31, 57, 85, 23, 94, 100, 25, 42, 56, 89, 29, 140, 24, 81, 138, 75, 6, 114, 17, 32, 88, 126, 3, 10, 37, 30, 4, 2, 9, 1 } } } } }, 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 { "40", "1 -0.08", "10 -0.58", "11 -0.57", "12 -0.62", "13 -0.9", "14 0.37", "15 0.37", "16 0.28", "17 0.28", "18 0.27", "19 0.72", "2 -0.34", "20 0.18", "21 0.27", "22 0.27", "23 0.05", "24 0.31", "25 0.41", "26 -0.15", "3 -0.34", "30 0.46", "31 -0.11", "32 -0.14", "33 0.16", "34 -0.15", "35 1.16", "36 0.41", "4 -0.34", "5 -0.56", "53 0.15", "6 -0.84", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.4", "7 -0.81", "8 -0.62", "9 -0.62" } }, { 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 { 112, 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 { "11", "1 10 donor", "1 13 donor", "1 5 acceptor", "1 7 cation", "3 10 11 30 cation", "3 12 13 36 cation", "4 6 8 9 19 cation", "5 1 11 23 30 31 rings", "6 12 29 32 33 34 36 rings", "6 5 6 14 15 16 17 rings", "6 8 9 19 24 25 26 rings" } } }, count { heavy-atom 36, 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 27 } } }