PC-Compounds ::= { { id { id cid 7434 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value -1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15 }, aid2 { 7, 8, 9, 7, 8, 9, 10, 11, 12, 13, 14, 13, 15, 14, 15, 16, 17, 18 }, order { single, single, single, double, double, double, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 20256, 10, -4 }, { -35846, 10, -4 }, { -6149, 10, -4 }, { 33747, 10, -4 }, { -27599, 10, -4 }, { 15593, 10, -4 }, { 22203, 10, -4 }, { -26086, 10, -4 }, { 3884, 10, -4 }, { 11002, 10, -4 }, { -12928, 10, -4 }, { 1924, 10, -4 }, { -1925, 10, -4 }, { 12927, 10, -4 }, { -11003, 10, -4 }, { -3425, 10, -4 }, { 23006, 10, -4 }, { -19581, 10, -4 } }, y { { 29697, 10, -4 }, { 2688, 10, -4 }, { -35415, 10, -4 }, { 12379, 10, -4 }, { 23032, 10, -4 }, { -32386, 10, -4 }, { 17301, 10, -4 }, { 10576, 10, -4 }, { -27878, 10, -4 }, { 8575, 10, -4 }, { 5242, 10, -4 }, { -13815, 10, -4 }, { 13815, 10, -4 }, { -5241, 10, -4 }, { -8573, 10, -4 }, { 24588, 10, -4 }, { -9328, 10, -4 }, { -15259, 10, -4 } }, z { { -12, 10, -4 }, { -9, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 6, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 5, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 2, 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 "00001D0A00000001" }, { 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 { 502996, 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 { 50995, 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 18410293588222217925", "10967382 1 18410573946533681734", "13380535 76 18410290345516524059", "14648413 74 18192434056951518529", "15490181 7 18338529632534990318", "15490181 8 18338785801569667686", "16945 1 18266740169221147077", "17990270 104 18120933910960924299", "19021347 4 18338516446948098152", "193761 8 18410855498873187846", "20510252 161 17982737668449423737", "20645476 183 18042703856366301060", "20645477 70 18262790754157178893", "20711985 365 17905606962542356668", "20871998 184 18047202031164944923", "21524375 3 18260263079155083760", "2334 1 18338517559344627714", "23402539 116 17767397251198084295", "23419403 2 16959350492447401018", "23526114 1 18194402195175112876", "23530152 11 18410857702338688151", "23552423 10 18268427928386584197", "23557571 272 17405729445698306044", "241688 4 17185594615923737033", "2748010 2 18336838575066486287", "305870 269 18410291372014026092", "3071541 12 18195531385101068908", "3071541 158 17684936799507879804", "3071541 250 17835816196071306638", "3071541 37 18335426712037197285", "3091708 16 9264747204868833536", "352729 6 18266459999666438152", "54173680 148 17833550476268562858", "7364860 26 18267021644145071233", "81228 2 17618222149049254218" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25853, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 56, 10, -2 }, { 143, 10, -2 }, { 306, 10, -2 }, { 0, 10, 0 }, { -306, 10, -2 }, { 0, 10, 0 }, { -143, 10, -2 }, { 0, 10, 0 }, { 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 { 549947, 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 { 1457, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 { "18", "1 -0.52", "10 0.13", "11 0.13", "12 0.13", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91", "9 0.91" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 11 12 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 } } }