PC-Compounds ::= { { id { id cid 56851828 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13 }, aid2 { 14, 8, 13, 11, 5, 6, 15, 16, 7, 17, 18, 8, 11, 19, 9, 20, 21, 10, 22, 23, 24, 12, 25, 14, 26, 14, 27 }, order { single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 11, below 19, 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 }, conformers { { x { { 43471, 10, -4 }, { 9979, 10, -4 }, { -5466, 10, -4 }, { -1978, 10, -3 }, { -25022, 10, -4 }, { -8093, 10, -4 }, { -36445, 10, -4 }, { 5054, 10, -4 }, { -41964, 10, -4 }, { 11252, 10, -4 }, { -6609, 10, -4 }, { 23278, 10, -4 }, { 21685, 10, -4 }, { 28662, 10, -4 }, { -28121, 10, -4 }, { -16833, 10, -4 }, { -16911, 10, -4 }, { -28505, 10, -4 }, { -10828, 10, -4 }, { -44531, 10, -4 }, { -32912, 10, -4 }, { -342, 10, -2 }, { -45891, 10, -4 }, { -50107, 10, -4 }, { 6997, 10, -4 }, { 28344, 10, -4 }, { 25358, 10, -4 } }, y { { 172, 10, -2 }, { -3569, 10, -4 }, { -36952, 10, -4 }, { -5231, 10, -4 }, { 7761, 10, -4 }, { -11435, 10, -4 }, { 13662, 10, -4 }, { -4071, 10, -4 }, { 26321, 10, -4 }, { 1656, 10, -4 }, { -25728, 10, -4 }, { 8327, 10, -4 }, { 3, 10, -1 }, { 9057, 10, -4 }, { -12376, 10, -4 }, { -3433, 10, -4 }, { 15102, 10, -4 }, { 5772, 10, -4 }, { -11141, 10, -4 }, { 6324, 10, -4 }, { 1595, 10, -3 }, { 33993, 10, -4 }, { 24292, 10, -4 }, { 3038, 10, -3 }, { 1061, 10, -4 }, { 1291, 10, -3 }, { 3217, 10, -4 } }, z { { 41, 10, -2 }, { 9907, 10, -4 }, { 1675, 10, -4 }, { 3417, 10, -4 }, { -2821, 10, -4 }, { -4542, 10, -4 }, { 5456, 10, -4 }, { -2674, 10, -4 }, { -903, 10, -4 }, { -13663, 10, -4 }, { -1045, 10, -4 }, { -1161, 10, -3 }, { 11515, 10, -4 }, { 119, 10, -3 }, { 3789, 10, -4 }, { 13838, 10, -4 }, { -3536, 10, -4 }, { -13029, 10, -4 }, { -15182, 10, -4 }, { 6419, 10, -4 }, { 15577, 10, -4 }, { -1743, 10, -4 }, { -10918, 10, -4 }, { 518, 10, -3 }, { -23622, 10, -4 }, { -20062, 10, -4 }, { 21731, 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 "03637D7400000001" }, { 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 { 193058, 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 { 25372, 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 { "1 1 18266460897594645815", "10465860 228 18050290271833856857", "10498660 4 18270963445271910017", "12138202 97 17703509999164133502", "124424 183 17632580483140525680", "12500047 106 18341611559838724038", "12532896 13 18413390942727206263", "13134695 92 17401197873053853671", "13294875 104 17986379014774287786", "13380537 58 18339366369478878910", "13955234 65 18049733910639576651", "14123255 52 18411136913899555041", "14178000 22 18411133649655344655", "14178342 30 18190735530719886178", "15775835 57 18334575737266413393", "15906896 17 18269831081085645063", "16945 1 18193847169563252102", "17357990 137 17895208726116947444", "1741750 31 18411983589218126176", "17834072 32 18341612633148869593", "18186145 218 17988097603146247565", "20510252 161 18270969058645687043", "20645477 56 18270691990047095520", "20671657 1 18052262795709703503", "20711985 344 18052811730779169119", "21524375 3 18272084968400596247", "21713013 43 13326273872115917521", "21731228 192 18260832583523699193", "22926399 65 18272933851359497720", "23402539 116 18126275574693383007", "23557571 272 18057333992334658044", "23558518 356 18261675960340269563", "23559900 14 18130515197757899812", "25 1 17775014448690690161", "305870 269 18337670815364452875", "6442390 28 18269857401130317099", "6992083 37 17968088797976107038", "7364860 26 17979637836344436727", "81228 2 17981052121846537851", "84936 182 18056196869593920713", "88987 49 18265910231352770692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28002, 10, -2 }, { 675, 10, -2 }, { 303, 10, -2 }, { 107, 10, -2 }, { 86, 10, -2 }, { 26, 10, -1 }, { -12, 10, -2 }, { -783, 10, -2 }, { 92, 10, -2 }, { 238, 10, -2 }, { 18, 10, -2 }, { -59, 10, -2 }, { -13, 10, -2 }, { 7, 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 { 552869, 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 { 1656, 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, 49, 63, 76, 37, 62, 88, 44, 80, 60, 16, 89, 64, 92, 50, 91, 10, 79, 42, 34, 53, 45, 59, 5, 90, 40, 56, 86, 87, 3, 39, 81, 8, 6, 72, 71, 70, 55, 35, 32, 75, 78, 84, 58, 21, 17, 46, 52, 83, 15, 77, 82, 14, 9, 65, 27, 31, 7, 68, 74, 69, 54, 19, 48, 73, 4, 38, 30, 29, 28, 2, 43, 20, 67, 18, 41, 66, 11, 26, 33, 24, 61, 36, 85, 13, 22, 12, 25, 23, 51, 57, 47 } } } } }, 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 { "13", "1 -0.18", "10 -0.15", "11 0.36", "12 -0.15", "13 0.16", "14 0.18", "2 -0.62", "25 0.15", "26 0.15", "27 0.15", "3 -0.56", "6 0.34", "8 0.17" } }, { 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 { 4, 10, 0 } }, { 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "4 4 5 6 7 hydrophobe", "6 2 8 10 12 13 14 rings" } } }, count { heavy-atom 14, 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 2 } } }