PC-Compounds ::= { { id { id cid 71383682 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 10, 34, 10, 4, 5, 7, 10, 6, 18, 19, 8, 20, 21, 9, 22, 23, 13, 14, 11, 24, 25, 12, 26, 27, 12, 28, 29, 15, 30, 16, 31, 17, 32, 17, 33, 35 }, order { single, single, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 10, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 28, right 12, rtop 9, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { -5209, 10, -4 }, { 5487, 10, -4 }, { 2287, 10, -4 }, { 9337, 10, -4 }, { 10659, 10, -4 }, { 11818, 10, -4 }, { -12127, 10, -4 }, { 25569, 10, -4 }, { 2079, 10, -3 }, { 1195, 10, -4 }, { 35396, 10, -4 }, { 33593, 10, -4 }, { -21029, 10, -4 }, { -16251, 10, -4 }, { -34057, 10, -4 }, { -29278, 10, -4 }, { -38181, 10, -4 }, { 18853, 10, -4 }, { 35, 10, -2 }, { 10053, 10, -4 }, { 6309, 10, -4 }, { 16354, 10, -4 }, { 2239, 10, -4 }, { 28993, 10, -4 }, { 26697, 10, -4 }, { 15358, 10, -4 }, { 23391, 10, -4 }, { 45698, 10, -4 }, { 425, 10, -2 }, { -18134, 10, -4 }, { -987, 10, -3 }, { -41, 10, -1 }, { -32509, 10, -4 }, { -6006, 10, -4 }, { -48328, 10, -4 } }, y { { 25745, 10, -4 }, { 26205, 10, -4 }, { 4967, 10, -4 }, { -624, 10, -4 }, { 3215, 10, -4 }, { -15749, 10, -4 }, { -453, 10, -4 }, { 6908, 10, -4 }, { -21726, 10, -4 }, { 20031, 10, -4 }, { -2546, 10, -4 }, { -14311, 10, -4 }, { 1355, 10, -4 }, { -7161, 10, -4 }, { -3545, 10, -4 }, { -1206, 10, -3 }, { -10252, 10, -4 }, { 4584, 10, -4 }, { 1908, 10, -4 }, { -6966, 10, -4 }, { 9311, 10, -4 }, { -17929, 10, -4 }, { -21087, 10, -4 }, { 8257, 10, -4 }, { 16718, 10, -4 }, { -23211, 10, -4 }, { -31938, 10, -4 }, { 997, 10, -4 }, { -19197, 10, -4 }, { 6654, 10, -4 }, { -8773, 10, -4 }, { -211, 10, -3 }, { -17258, 10, -4 }, { 35465, 10, -4 }, { -14055, 10, -4 } }, z { { 8, 10, -1 }, { -12124, 10, -4 }, { -566, 10, -4 }, { -13253, 10, -4 }, { 12503, 10, -4 }, { -1384, 10, -3 }, { 457, 10, -4 }, { 11809, 10, -4 }, { -3025, 10, -4 }, { -2491, 10, -4 }, { 5437, 10, -4 }, { -756, 10, -4 }, { -10128, 10, -4 }, { 11969, 10, -4 }, { -9201, 10, -4 }, { 12897, 10, -4 }, { 2312, 10, -4 }, { -14928, 10, -4 }, { -22213, 10, -4 }, { 1639, 10, -3 }, { 20554, 10, -4 }, { -23606, 10, -4 }, { -13799, 10, -4 }, { 22161, 10, -4 }, { 7043, 10, -4 }, { 6333, 10, -4 }, { -6133, 10, -4 }, { 5935, 10, -4 }, { -4685, 10, -4 }, { -19155, 10, -4 }, { 2057, 10, -3 }, { -17429, 10, -4 }, { 21871, 10, -4 }, { 6952, 10, -4 }, { 3041, 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 "04413A8200000001" }, { 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 { 534054, 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 { 20353, 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 { "10219947 1 18272363226093322248", "10465860 250 18040705970339000874", "10465860 71 17167585968560444110", "11132069 177 17631998798297588502", "11471102 22 18272647956792594714", "12326174 3 18192159402087416109", "12532896 13 17615966612683138645", "13134695 92 18270388507769061137", "13296908 3 18408037399004865883", "14115302 16 16877662379120087051", "15422964 175 18338812134220154175", "15501101 241 18131630084471731666", "16945 1 18131346427757162170", "17357779 13 18341039727381297036", "17834072 14 18335415755480530023", "17844478 74 18271802381122288338", "20645477 70 17971746925165873343", "20711985 344 18046339738891501065", "21061003 4 18412829096585420715", "21501502 16 18126283035056421712", "21524375 3 17035864767748130501", "23388829 49 18202001057521280917", "23402539 116 18335129856919840474", "23419403 2 18195217032192282436", "23557571 272 18263925449618947676", "23559900 14 17969211262336666290", "2748010 2 18269551650343938541", "296302 2 18333449854539095550", "3250762 1 17912360923074552588", "7364860 26 18044943608327378061", "77492 1 16630239298748479427", "81228 2 18120385254331921577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 559, 10, -2 }, { 224, 10, -2 }, { 143, 10, -2 }, { 144, 10, -2 }, { 114, 10, -2 }, { 1, 10, -2 }, { -295, 10, -2 }, { -84, 10, -2 }, { -78, 10, -2 }, { 33, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 62, 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 { 708337, 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 { 1875, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 7, 11, 6, 9, 17, 13, 10, 12, 14, 3, 16, 8, 2, 4, 15 } } } } }, 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 { "22", "1 -0.65", "10 0.66", "11 -0.29", "12 -0.29", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "28 0.15", "29 0.15", "3 0.2", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.15", "7 -0.14", "8 0.14", "9 0.14" } }, { 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 { 32, 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 { "4", "1 1 acceptor", "1 2 acceptor", "3 1 2 10 anion", "6 7 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }