PC-Compounds ::= { { id { id cid 21861783 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 18, 21, 10, 11, 6, 11, 22, 7, 8, 7, 12, 13, 10, 11, 10, 14, 15, 16, 23, 17, 24, 19, 25, 20, 26, 17, 27, 28, 19, 20, 29, 30, 31, 32, 33 }, order { single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -52696, 10, -4 }, { -5608, 10, -4 }, { 6052, 10, -4 }, { 2463, 10, -3 }, { 13608, 10, -4 }, { 31449, 10, -4 }, { 25832, 10, -4 }, { 7307, 10, -4 }, { -1791, 10, -3 }, { -5558, 10, -4 }, { 12616, 10, -4 }, { 43626, 10, -4 }, { 32639, 10, -4 }, { -17374, 10, -4 }, { -30138, 10, -4 }, { 5031, 10, -3 }, { 44825, 10, -4 }, { -41291, 10, -4 }, { -29063, 10, -4 }, { -4183, 10, -3 }, { -51426, 10, -4 }, { 28706, 10, -4 }, { 4796, 10, -3 }, { 28489, 10, -4 }, { -8073, 10, -4 }, { -30791, 10, -4 }, { 59789, 10, -4 }, { 50038, 10, -4 }, { -27933, 10, -4 }, { -51327, 10, -4 }, { -61461, 10, -4 }, { -45305, 10, -4 }, { -47778, 10, -4 } }, y { { 13962, 10, -4 }, { -26284, 10, -4 }, { -20066, 10, -4 }, { -6916, 10, -4 }, { -2298, 10, -4 }, { 1272, 10, -4 }, { 3476, 10, -4 }, { -9885, 10, -4 }, { -7772, 10, -4 }, { -15489, 10, -4 }, { -12814, 10, -4 }, { 7076, 10, -4 }, { 11668, 10, -4 }, { 4449, 10, -4 }, { -12689, 10, -4 }, { 15217, 10, -4 }, { 17513, 10, -4 }, { 6836, 10, -4 }, { 11751, 10, -4 }, { -5384, 10, -4 }, { 26376, 10, -4 }, { -8521, 10, -4 }, { 5334, 10, -4 }, { 13552, 10, -4 }, { 863, 10, -3 }, { -22183, 10, -4 }, { 19774, 10, -4 }, { 23861, 10, -4 }, { 21161, 10, -4 }, { -9261, 10, -4 }, { 30688, 10, -4 }, { 3351, 10, -3 }, { 24928, 10, -4 } }, z { { 2076, 10, -4 }, { -12158, 10, -4 }, { 19672, 10, -4 }, { 15494, 10, -4 }, { -9896, 10, -4 }, { 6442, 10, -4 }, { -6149, 10, -4 }, { -1485, 10, -4 }, { -4276, 10, -4 }, { -653, 10, -3 }, { 12334, 10, -4 }, { 10043, 10, -4 }, { -15212, 10, -4 }, { 2429, 10, -4 }, { -8847, 10, -4 }, { 917, 10, -4 }, { -11695, 10, -4 }, { -5, 10, -4 }, { 4563, 10, -4 }, { -6712, 10, -4 }, { 8996, 10, -4 }, { 24658, 10, -4 }, { 19853, 10, -4 }, { -25083, 10, -4 }, { 6158, 10, -4 }, { -14096, 10, -4 }, { 3627, 10, -4 }, { -18803, 10, -4 }, { 9841, 10, -4 }, { -10294, 10, -4 }, { 9764, 10, -4 }, { 3374, 10, -4 }, { 19221, 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 "014D959700000001" }, { 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 { 639334, 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 { 40629, 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 { "10498660 4 17917712379311139297", "10670039 82 18343026562189212612", "11640471 11 18334853930798140142", "12236239 1 18334286595688416942", "12390115 104 17846229834692532105", "12633257 1 15719400563284569080", "12788726 201 17830170560498774666", "12892183 10 15502369002633809173", "12916748 109 18200878477687513671", "13965767 371 18191305983601417653", "14251764 38 17909262821615494712", "14341114 328 18113901567644075337", "14739800 52 18055612136004289560", "14848178 5 9079114423659042049", "15163728 17 18200607920696803181", "15188451 53 12107791847814143825", "15238133 3 18411416246320711288", "15342168 16 17458630068198025566", "17357779 13 14979965795539727162", "1813 80 10663829593574823032", "18769570 83 18341323496614940128", "19377110 9 18113905983413703419", "204376 136 17530963626611620946", "20715895 44 17613704926588474565", "21503847 285 18188776041705409198", "21756936 100 18042698371729922052", "221357 26 14549020962028836689", "23366157 5 18124596384246683863", "23402539 116 17988916803817768468", "23557571 272 17416963013869129350", "23559900 14 17700693965545210167", "2838139 119 17558250288879207248", "298252 57 18343022232988661534", "3472631 163 18343021120407593821", "38570 142 17605581996711855268", "4028521 119 17632861936067542845", "4340502 62 17531256041418349321", "474 4 17968093153078167546", "5104073 3 16807565335228131488", "59682541 52 15122949470339971901", "633830 44 18260833691467395790", "76465 3 8862940567781860831", "7808743 9 18344144795842805481", "960060 61 13470687048816064336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 1103, 10, -2 }, { 23, 10, -1 }, { 143, 10, -2 }, { 292, 10, -2 }, { 7, 10, -2 }, { -24, 10, -2 }, { 922, 10, -2 }, { -9, 10, -2 }, { 156, 10, -2 }, { -1, 10, -1 }, { -103, 10, -2 }, { -33, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 891965, 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 { 2158, 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, 16, 7, 9, 14, 12, 13, 17, 5, 8, 11, 15, 10, 3, 19, 4, 6, 18, 2 } } } } }, 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 { "30", "1 -0.36", "10 0.48", "11 0.63", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.28", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.55", "5 -0.63", "6 0.12", "7 0.18", "8 0.45", "9 0.09" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 4 5 6 7 8 11 rings", "6 6 7 12 13 16 17 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 21, 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 4 } } }