PC-Compounds ::= { { id { id cid 53465486 }, 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 }, element { s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 4, 5, 6, 18, 13, 14, 15, 16, 8, 10, 9, 19, 50, 13, 17, 31, 11, 12, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 20, 23, 21, 51, 52, 22, 24, 25, 26, 27, 28, 29, 53, 30, 54, 27, 55, 28, 56, 57, 58, 30, 59, 60 }, 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, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 6, top 13, bottom 17, below 31, parity clockwise, 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 }, conformers { { x { { -25879, 10, -4 }, { -19606, 10, -4 }, { 76949, 10, -4 }, { -35776, 10, -4 }, { -13456, 10, -4 }, { -22347, 10, -4 }, { 35881, 10, -4 }, { -1174, 10, -3 }, { 50244, 10, -4 }, { -33984, 10, -4 }, { 57751, 10, -4 }, { 55693, 10, -4 }, { -8051, 10, -4 }, { -28991, 10, -4 }, { 72805, 10, -4 }, { 70861, 10, -4 }, { -16213, 10, -4 }, { -33735, 10, -4 }, { 29753, 10, -4 }, { -26622, 10, -4 }, { 15083, 10, -4 }, { -1236, 10, -3 }, { -47458, 10, -4 }, { -3323, 10, -3 }, { 6055, 10, -4 }, { 1039, 10, -3 }, { -7666, 10, -4 }, { -3332, 10, -4 }, { -54066, 10, -4 }, { -46952, 10, -4 }, { -2774, 10, -4 }, { 52152, 10, -4 }, { -39505, 10, -4 }, { -40821, 10, -4 }, { 55321, 10, -4 }, { 54912, 10, -4 }, { 53153, 10, -4 }, { 51168, 10, -4 }, { -925, 10, -4 }, { -3295, 10, -4 }, { -24363, 10, -4 }, { -37379, 10, -4 }, { 78108, 10, -4 }, { 75835, 10, -4 }, { 73843, 10, -4 }, { 74754, 10, -4 }, { -18351, 10, -4 }, { -8295, 10, -4 }, { -25183, 10, -4 }, { 31532, 10, -4 }, { 31575, 10, -4 }, { 34247, 10, -4 }, { -53306, 10, -4 }, { -27856, 10, -4 }, { 9562, 10, -4 }, { 17324, 10, -4 }, { -14555, 10, -4 }, { -6821, 10, -4 }, { -64752, 10, -4 }, { -521, 10, -2 } }, y { { -5103, 10, -4 }, { -36286, 10, -4 }, { -1092, 10, -4 }, { -11587, 10, -4 }, { -234, 10, -4 }, { -15227, 10, -4 }, { 1847, 10, -4 }, { -25653, 10, -4 }, { 676, 10, -4 }, { -19924, 10, -4 }, { 1288, 10, -3 }, { -12109, 10, -4 }, { -31267, 10, -4 }, { -25809, 10, -4 }, { 10884, 10, -4 }, { -12718, 10, -4 }, { -36648, 10, -4 }, { 8274, 10, -4 }, { 10989, 10, -4 }, { 16981, 10, -4 }, { 12547, 10, -4 }, { 15467, 10, -4 }, { 10018, 10, -4 }, { 27429, 10, -4 }, { 6068, 10, -4 }, { 20486, 10, -4 }, { 7527, 10, -4 }, { 21944, 10, -4 }, { 20468, 10, -4 }, { 29173, 10, -4 }, { -20841, 10, -4 }, { -167, 10, -4 }, { -27475, 10, -4 }, { -11755, 10, -4 }, { 14222, 10, -4 }, { 22071, 10, -4 }, { -12188, 10, -4 }, { -21004, 10, -4 }, { -39521, 10, -4 }, { -23645, 10, -4 }, { -18217, 10, -4 }, { -30111, 10, -4 }, { 19246, 10, -4 }, { 10506, 10, -4 }, { -13686, 10, -4 }, { -21435, 10, -4 }, { -32611, 10, -4 }, { -44129, 10, -4 }, { -41859, 10, -4 }, { -7329, 10, -4 }, { 743, 10, -3 }, { 20973, 10, -4 }, { 3412, 10, -4 }, { 34317, 10, -4 }, { -137, 10, -4 }, { 25589, 10, -4 }, { 2565, 10, -4 }, { 28189, 10, -4 }, { 21823, 10, -4 }, { 37307, 10, -4 } }, z { { -15165, 10, -4 }, { 16775, 10, -4 }, { -8019, 10, -4 }, { -23461, 10, -4 }, { -20714, 10, -4 }, { -1877, 10, -4 }, { 194, 10, -4 }, { -3723, 10, -4 }, { 2592, 10, -4 }, { 6144, 10, -4 }, { -2828, 10, -4 }, { -3838, 10, -4 }, { 10029, 10, -4 }, { 19252, 10, -4 }, { -1447, 10, -4 }, { -2402, 10, -4 }, { -13344, 10, -4 }, { -6765, 10, -4 }, { 9847, 10, -4 }, { 1489, 10, -4 }, { 7671, 10, -4 }, { 3605, 10, -4 }, { -8562, 10, -4 }, { 7949, 10, -4 }, { 16103, 10, -4 }, { -2794, 10, -4 }, { 1407, 10, -3 }, { -4827, 10, -4 }, { -2104, 10, -4 }, { 6151, 10, -4 }, { -7808, 10, -4 }, { 13385, 10, -4 }, { 452, 10, -4 }, { 8523, 10, -4 }, { -13452, 10, -4 }, { 2395, 10, -4 }, { -14521, 10, -4 }, { 698, 10, -4 }, { 9016, 10, -4 }, { 16305, 10, -4 }, { 25648, 10, -4 }, { 24817, 10, -4 }, { -6114, 10, -4 }, { 9083, 10, -4 }, { 8104, 10, -4 }, { -7757, 10, -4 }, { -23286, 10, -4 }, { -14507, 10, -4 }, { -9864, 10, -4 }, { 1213, 10, -4 }, { 20074, 10, -4 }, { 9273, 10, -4 }, { -14891, 10, -4 }, { 14428, 10, -4 }, { 24307, 10, -4 }, { -9427, 10, -4 }, { 20843, 10, -4 }, { -13019, 10, -4 }, { -3494, 10, -4 }, { 11181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032FD18E00000001" }, { 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 { 693401, 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 { 50765, 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 { "10369192 42 14418144993711035698", "107951 10 18336264557415230063", "11007060 377 18343017779097169601", "11036077 3 18336265644173590969", "11200772 48 18341896273046689664", "11315181 36 17346880053137864448", "11524674 6 17917990547025557318", "12156800 1 16591447373601913691", "12166972 35 12319154227252784361", "12643181 29 18409448056171802874", "12788726 201 17915738682914379304", "13135754 10 17822586017931755035", "14251740 79 18273211989061892225", "14251757 5 18409726253450507344", "14674994 50 16845000325143827894", "14713325 29 18334018315278650931", "14790565 3 18048879593593263929", "14840074 17 17822011961029297508", "15001296 14 18188769436684609498", "15064986 266 18411427236846180772", "15183329 4 18340763746116449288", "15361156 5 18272087223512199564", "15439362 3 17978795602180480913", "15849732 13 18114186306754311277", "16628084 112 18049158869973499522", "18603816 31 17774424011452892990", "19958102 18 18262231123991938134", "23198884 109 18408884014505709192", "23419403 2 17411950203763007999", "23559900 14 17988348369302581888", "249057 3 18410856560052090812", "3383291 50 18271516581087741103", "3411729 13 17910678658006347929", "395649 100 18408042936404289334", "4015057 19 17631714071630098264", "404807 14 15045012636876794246", "4058900 60 17972031445158352409", "4073 2 18411416259332103568", "469060 322 15791730844806825643", "484985 159 18261111919744379491", "5080951 261 18043505370457507032", "5085150 59 17917137309361195150", "5265222 85 18272650168896145308", "58260988 521 18261128365780323729", "59755656 520 18187928343836228616", "70251023 43 17476066299754261983", "7226269 152 17846217713519967009" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5878, 10, -1 }, { 1505, 10, -2 }, { 405, 10, -2 }, { 16, 10, -1 }, { 3718, 10, -2 }, { 324, 10, -2 }, { 12, 10, -2 }, { -405, 10, -2 }, { 32, 10, -1 }, { -519, 10, -2 }, { -86, 10, -2 }, { -155, 10, -2 }, { 93, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1236396, 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 { 3303, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 82, 13, 56, 47, 58, 8, 62, 77, 22, 95, 6, 64, 83, 10, 78, 2, 75, 69, 33, 29, 90, 4, 80, 3, 71, 30, 23, 36, 72, 91, 68, 40, 92, 28, 65, 5, 43, 99, 12, 26, 14, 53, 16, 63, 59, 17, 89, 74, 7, 76, 27, 97, 66, 96, 37, 85, 49, 38, 51, 79, 11, 73, 20, 55, 25, 94, 50, 52, 93, 86, 61, 18, 87, 84, 32, 35, 24, 41, 46, 54, 98, 34, 48, 31, 21, 45, 88, 81, 9, 39, 67, 60, 70, 15, 44, 42, 19 } } } } }, 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 { "34", "1 1.45", "10 0.36", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "18 -0.01", "19 0.41", "2 -0.56", "21 -0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "4 -0.65", "5 -0.65", "50 0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "7 -0.9", "8 0.36", "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 { 84, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 7 donor", "6 18 20 23 24 29 30 rings", "6 2 6 8 10 13 14 rings", "6 21 22 25 26 27 28 rings", "6 3 9 11 12 15 16 rings" } } }, count { heavy-atom 30, 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 1 } } }