PC-Compounds ::= { { id { id cid 8490 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, n, n, n, n, n, n, c, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 10, value 1 }, { aid 11, value 1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 11, 12, 10, 11, 12, 10, 13, 14, 11, 13, 15, 12, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 34394, 10, -4 }, { -19565, 10, -4 }, { -30687, 10, -4 }, { 28626, 10, -4 }, { 1804, 10, -4 }, { -14542, 10, -4 }, { 1354, 10, -3 }, { -384, 10, -3 }, { -9751, 10, -4 }, { 26475, 10, -4 }, { -7468, 10, -4 }, { -1901, 10, -3 }, { 9814, 10, -4 }, { 386, 10, -3 }, { -13651, 10, -4 }, { 16685, 10, -4 }, { 10836, 10, -4 }, { 429, 10, -3 }, { 6539, 10, -4 }, { -14889, 10, -4 }, { -23306, 10, -4 } }, y { { 2734, 10, -4 }, { 28417, 10, -4 }, { -15771, 10, -4 }, { -18602, 10, -4 }, { 34068, 10, -4 }, { -30876, 10, -4 }, { -3396, 10, -4 }, { 13464, 10, -4 }, { -10018, 10, -4 }, { -6663, 10, -4 }, { 26261, 10, -4 }, { -19596, 10, -4 }, { 10102, 10, -4 }, { -13554, 10, -4 }, { 3431, 10, -4 }, { 17247, 10, -4 }, { 10982, 10, -4 }, { -14906, 10, -4 }, { -23048, 10, -4 }, { 3698, 10, -4 }, { 5879, 10, -4 } }, z { { -206, 10, -4 }, { 25, 10, -3 }, { 61, 10, -4 }, { 1593, 10, -4 }, { 2043, 10, -4 }, { 1777, 10, -4 }, { -31, 10, -2 }, { -2908, 10, -4 }, { -3003, 10, -4 }, { -368, 10, -4 }, { 11, 10, -4 }, { -18, 10, -3 }, { 1344, 10, -4 }, { 1248, 10, -4 }, { 1439, 10, -4 }, { -3386, 10, -4 }, { 12265, 10, -4 }, { 12162, 10, -4 }, { -3591, 10, -4 }, { 12369, 10, -4 }, { -3181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000212A00000001" }, { 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 { 564264, 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 { 35748, 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 17329429445825252692", "10967382 1 17906452478125123941", "13380535 76 17836077871169531438", "14648413 74 17759801837948239403", "16945 1 18338800018143220758", "17990270 104 17761207017818674283", "19021347 11 17257932589748250893", "19021347 4 17762338015735217394", "193761 8 18338797943569073877", "20510252 161 18198902513653347192", "20645476 183 17684679548589979806", "20645477 70 17400063670923214079", "20711985 365 18337390431388758134", "20871998 184 18273214170831419062", "21524375 3 17695617459834197172", "23526114 1 17690280829719195662", "23552423 10 17619632818516082335", "23557571 272 18272665536747767892", "23559900 14 17695351370523163398", "23598294 1 18336265635193344610", "241688 4 18410856606884430241", "2748010 2 18268421519852150068", "305870 269 17113537013559858512", "3071541 12 17762624288412177533", "352729 6 18122626041754163591", "54173680 148 18337954480558265147", "7364860 26 17691126358619654179", "81228 2 18411140212175488530" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 24359, 10, -2 }, { 383, 10, -2 }, { 381, 10, -2 }, { 56, 10, -2 }, { 219, 10, -2 }, { 198, 10, -2 }, { 0, 10, 0 }, { -197, 10, -2 }, { 4, 10, -2 }, { -221, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 499063, 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 { 1395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 3, 11, 8, 4, 12, 9, 7, 6, 2, 5 } } } } }, 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 { "15", "1 -0.52", "10 1.03", "11 1.03", "12 1.03", "13 0.54", "14 0.54", "15 0.54", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.53", "8 -0.53", "9 -0.53" } }, { 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 { 42, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 7 8 9 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }