PC-Compounds ::= { { id { id cid 71542894 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 16, 15, 24, 7, 10, 11, 11, 19, 17, 19, 7, 8, 25, 26, 27, 28, 9, 29, 30, 10, 12, 13, 14, 15, 31, 16, 32, 17, 18, 16, 20, 21, 33, 23, 22, 34, 22, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 28488, 10, -4 }, { 50558, 10, -4 }, { -1118, 10, -4 }, { -13016, 10, -4 }, { -35337, 10, -4 }, { 8252, 10, -4 }, { -2473, 10, -4 }, { 21997, 10, -4 }, { 23361, 10, -4 }, { 11968, 10, -4 }, { -12922, 10, -4 }, { 36256, 10, -4 }, { 14096, 10, -4 }, { -23576, 10, -4 }, { 38034, 10, -4 }, { 26945, 10, -4 }, { -34909, 10, -4 }, { -23241, 10, -4 }, { -2437, 10, -3 }, { -45775, 10, -4 }, { -34241, 10, -4 }, { -45519, 10, -4 }, { -24921, 10, -4 }, { 61462, 10, -4 }, { 7286, 10, -4 }, { 6956, 10, -4 }, { -12279, 10, -4 }, { -1746, 10, -4 }, { 29619, 10, -4 }, { 23543, 10, -4 }, { 44526, 10, -4 }, { 5688, 10, -4 }, { -14528, 10, -4 }, { -54723, 10, -4 }, { -34007, 10, -4 }, { -54146, 10, -4 }, { -28926, 10, -4 }, { -14939, 10, -4 }, { -31341, 10, -4 }, { 70664, 10, -4 }, { 61198, 10, -4 }, { 61978, 10, -4 } }, y { { 23317, 10, -4 }, { 9247, 10, -4 }, { -7101, 10, -4 }, { 12006, 10, -4 }, { 16208, 10, -4 }, { -29203, 10, -4 }, { -18743, 10, -4 }, { -23057, 10, -4 }, { -10502, 10, -4 }, { -3051, 10, -4 }, { 782, 10, -4 }, { -6205, 10, -4 }, { 8292, 10, -4 }, { -3365, 10, -4 }, { 5215, 10, -4 }, { 12409, 10, -4 }, { 493, 10, -3 }, { -15134, 10, -4 }, { 19133, 10, -4 }, { 1108, 10, -4 }, { -18712, 10, -4 }, { -10581, 10, -4 }, { 31656, 10, -4 }, { 1351, 10, -4 }, { -32976, 10, -4 }, { -3774, 10, -3 }, { -2355, 10, -3 }, { -15319, 10, -4 }, { -30385, 10, -4 }, { -2057, 10, -3 }, { -12294, 10, -4 }, { 14196, 10, -4 }, { -21614, 10, -4 }, { 7301, 10, -4 }, { -27773, 10, -4 }, { -13296, 10, -4 }, { 29463, 10, -4 }, { 36004, 10, -4 }, { 39104, 10, -4 }, { 6048, 10, -4 }, { -878, 10, -3 }, { 1352, 10, -4 } }, z { { -17208, 10, -4 }, { -8768, 10, -4 }, { 5852, 10, -4 }, { 12802, 10, -4 }, { 4753, 10, -4 }, { 12138, 10, -4 }, { 1482, 10, -3 }, { 14193, 10, -4 }, { 5987, 10, -4 }, { 2164, 10, -4 }, { 5367, 10, -4 }, { 2414, 10, -4 }, { -5932, 10, -4 }, { -2574, 10, -4 }, { -5322, 10, -4 }, { -9578, 10, -4 }, { -2555, 10, -4 }, { -10254, 10, -4 }, { 12033, 10, -4 }, { -10384, 10, -4 }, { -17986, 10, -4 }, { -18048, 10, -4 }, { 2011, 10, -3 }, { -4025, 10, -4 }, { 1875, 10, -4 }, { 18882, 10, -4 }, { 13821, 10, -4 }, { 25235, 10, -4 }, { 11297, 10, -4 }, { 2476, 10, -3 }, { 5932, 10, -4 }, { -9511, 10, -4 }, { -10567, 10, -4 }, { -10609, 10, -4 }, { -23963, 10, -4 }, { -24063, 10, -4 }, { 30051, 10, -4 }, { 21228, 10, -4 }, { 15304, 10, -4 }, { -7653, 10, -4 }, { -8179, 10, -4 }, { 6916, 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 "0443A86E00000002" }, { 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 { 929467, 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 { 35718, 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 { "11049842 53 17055558756015327279", "11578080 2 17834068088684962049", "11640471 11 18267878189467871969", "11796584 16 16702030712557646686", "12035759 4 18411131433505103911", "12236239 1 18411133611137886519", "12553582 1 17988346166421825255", "12714826 92 16630524046606320823", "12788726 201 18202278079318467227", "13009979 54 18125425428613806691", "13544653 18 13254529664418232926", "13583140 156 15574718027519881072", "14294032 229 17702106864353065041", "14386348 63 15626223541536901071", "15420108 30 17837214779357719848", "15842332 3 18196083352986697187", "16752209 62 17916852535827962671", "17349148 13 18261664943917051184", "17818456 19 17698157348794893690", "1813 80 17686051700368240834", "18219364 16 17240491320243452833", "192875 21 18187912976590793664", "19862831 5 18411976992253854655", "200 152 18411415141653753551", "20511986 3 18339345384395375020", "20775438 99 16400243710023276815", "21033648 144 17822573940504642164", "21033648 29 16008742554577238108", "21033650 10 17914645837471491268", "21756936 100 18267325195311706232", "22907989 373 17759833685030239998", "23402539 116 18341896315864597948", "23557571 272 16917351411308233113", "23559900 14 17489579069577501848", "23569917 315 18187362130325919890", "23598288 3 18199750246262055081", "23598291 2 18267580200199574011", "25147074 1 18267016172177563971", "266924 1 18340200800194108419", "350125 39 17679041519139764938", "4409770 3 15672090029946775765", "474 4 18186522098623857090", "603831 33 18341324526916006035", "633830 44 18190479193922897862", "7495541 125 15841547514012500442", "7615 1 18267010670482466411", "77492 1 18339354154913564603", "9981440 41 17404855342712951000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46582, 10, -2 }, { 995, 10, -2 }, { 28, 10, -1 }, { 176, 10, -2 }, { 663, 10, -2 }, { 49, 10, -2 }, { 7, 10, -2 }, { 154, 10, -2 }, { -494, 10, -2 }, { -129, 10, -2 }, { 13, 10, -1 }, { -74, 10, -2 }, { 2, 10, -2 }, { -341, 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 { 1031899, 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 { 2511, 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 { 2, 1, 7, 5, 3, 6, 4 } } } } }, 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 { "28", "1 -0.19", "10 0.1", "11 0.41", "12 -0.15", "13 -0.15", "15 0.08", "16 0.19", "17 0.31", "18 -0.15", "19 0.48", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 -0.62", "7 0.37", "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 { 28, 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 { "7", "1 2 acceptor", "3 3 4 11 cation", "3 4 5 19 cation", "6 14 17 18 20 21 22 rings", "6 3 6 7 8 9 10 rings", "6 4 5 11 14 17 19 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 1 } } }