PC-Compounds ::= { { id { id cid 2179708 }, 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 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 11, 12, 8, 8, 10, 12, 15, 11, 12, 16, 17, 10, 11, 13, 14, 22, 17, 18, 23, 24, 25, 26, 27, 28, 19, 20, 29, 21, 30, 21, 31, 32 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 18785, 10, -4 }, { -2681, 10, -4 }, { 43434, 10, -4 }, { -28979, 10, -4 }, { -10397, 10, -4 }, { 31282, 10, -4 }, { 20456, 10, -4 }, { -21398, 10, -4 }, { 7325, 10, -4 }, { 19453, 10, -4 }, { 7615, 10, -4 }, { 32526, 10, -4 }, { -4526, 10, -4 }, { -17506, 10, -4 }, { 43723, 10, -4 }, { 21466, 10, -4 }, { -25429, 10, -4 }, { -21641, 10, -4 }, { -37687, 10, -4 }, { -33899, 10, -4 }, { -41922, 10, -4 }, { -5257, 10, -4 }, { 50683, 10, -4 }, { 42204, 10, -4 }, { 48169, 10, -4 }, { 1241, 10, -3 }, { 29975, 10, -4 }, { 23258, 10, -4 }, { -15508, 10, -4 }, { -44238, 10, -4 }, { -37198, 10, -4 }, { -51466, 10, -4 } }, y { { 22446, 10, -4 }, { -15861, 10, -4 }, { -1068, 10, -3 }, { 14795, 10, -4 }, { 18943, 10, -4 }, { 5892, 10, -4 }, { -13646, 10, -4 }, { 13049, 10, -4 }, { 3574, 10, -4 }, { 11669, 10, -4 }, { -9489, 10, -4 }, { -6508, 10, -4 }, { 8311, 10, -4 }, { 1636, 10, -4 }, { 13274, 10, -4 }, { -26668, 10, -4 }, { 4049, 10, -4 }, { -7202, 10, -4 }, { -2479, 10, -4 }, { -13733, 10, -4 }, { -1137, 10, -3 }, { 17802, 10, -4 }, { 6972, 10, -4 }, { 2265, 10, -3 }, { 15429, 10, -4 }, { -32663, 10, -4 }, { -32203, 10, -4 }, { -24974, 10, -4 }, { -9145, 10, -4 }, { -929, 10, -4 }, { -20657, 10, -4 }, { -16459, 10, -4 } }, z { { 13866, 10, -4 }, { -379, 10, -3 }, { -7643, 10, -4 }, { -23506, 10, -4 }, { -12579, 10, -4 }, { 3168, 10, -4 }, { -5437, 10, -4 }, { -13685, 10, -4 }, { 5349, 10, -4 }, { 7978, 10, -4 }, { -1621, 10, -4 }, { -3591, 10, -4 }, { 9493, 10, -4 }, { 7736, 10, -4 }, { 5209, 10, -4 }, { -11983, 10, -4 }, { -3414, 10, -4 }, { 17627, 10, -4 }, { -4699, 10, -4 }, { 16342, 10, -4 }, { 518, 10, -3 }, { 14771, 10, -4 }, { 10841, 10, -4 }, { 10605, 10, -4 }, { -4562, 10, -4 }, { -10764, 10, -4 }, { -7887, 10, -4 }, { -22648, 10, -4 }, { 26391, 10, -4 }, { -13234, 10, -4 }, { 24033, 10, -4 }, { 4184, 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 "0021427C00000001" }, { 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 { 700155, 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 { 40681, 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 { "10366900 7 18261115174965495155", "11471102 20 18130791178579908410", "11582403 64 16750075062554877365", "11615757 297 17846502538512756251", "12236239 1 16559037103635449043", "12403814 3 18335699498453251987", "13140716 1 17915455223857657634", "13583140 156 18114164346844372658", "15219456 202 18410575089095228921", "15375462 189 16988848258721447114", "16752209 62 16877651371266373289", "16945 1 18131353020426460154", "17349148 13 17774708797828568466", "17357779 13 18260542372847324135", "18219364 16 18342451573563175520", "19049666 15 18190459363716000955", "192875 21 14634868669140493687", "200 152 17775566446741205395", "20600515 1 17313387906447349789", "20645477 70 18273210872417945790", "21639500 275 18060410352711994744", "22112679 90 15841546383966830905", "22182313 1 18410005542462703788", "23402539 116 17531515581728215763", "23557571 272 18041003912230925989", "23559900 14 17822289050807482026", "23598288 3 16486702359510556825", "238 59 18055321752447352412", "2748010 2 18408878529784622717", "3286 77 18272661172427855881", "474 4 16556760118001983880", "633830 44 17346047782775198072", "77492 1 16415479376170374161", "81228 2 17676779682283018249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38788, 10, -2 }, { 768, 10, -2 }, { 215, 10, -2 }, { 16, 10, -1 }, { 161, 10, -2 }, { 45, 10, -2 }, { 37, 10, -2 }, { 94, 10, -2 }, { -18, 10, -2 }, { 138, 10, -2 }, { 47, 10, -2 }, { -15, 10, -1 }, { -43, 10, -2 }, { 215, 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 { 841293, 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 { 2089, 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, 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 { "26", "1 -0.57", "10 0.62", "11 0.62", "12 0.69", "13 -0.18", "14 0.03", "15 0.3", "16 0.3", "17 0.13", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.52", "5 -0.52", "6 -0.42", "7 -0.42", "8 0.91", "9 0.03" } }, { 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 { 24, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 14 17 18 19 20 21 rings", "6 6 7 9 10 11 12 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 1 } } }