PC-Compounds ::= { { id { id cid 65676164 }, 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 }, element { n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19 }, aid2 { 8, 9, 10, 10, 11, 10, 12, 11, 12, 12, 18, 28, 7, 8, 20, 21, 9, 22, 23, 24, 25, 26, 27, 13, 14, 15, 16, 29, 17, 30, 19, 31, 19, 32, 33, 34, 35, 36 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -23878, 10, -4 }, { -929, 10, -4 }, { -15987, 10, -4 }, { 7722, 10, -4 }, { -723, 10, -3 }, { -45552, 10, -4 }, { -3684, 10, -3 }, { -37854, 10, -4 }, { -2267, 10, -3 }, { -13153, 10, -4 }, { 9022, 10, -4 }, { -5061, 10, -4 }, { 22444, 10, -4 }, { 2514, 10, -3 }, { 32753, 10, -4 }, { 38146, 10, -4 }, { 45759, 10, -4 }, { -20287, 10, -4 }, { 48455, 10, -4 }, { -55701, 10, -4 }, { -46217, 10, -4 }, { -38834, 10, -4 }, { -38456, 10, -4 }, { -39897, 10, -4 }, { -406, 10, -2 }, { -15681, 10, -4 }, { -19381, 10, -4 }, { 982, 10, -4 }, { 17344, 10, -4 }, { 30961, 10, -4 }, { 40253, 10, -4 }, { 53786, 10, -4 }, { -25896, 10, -4 }, { -19489, 10, -4 }, { -25972, 10, -4 }, { 58582, 10, -4 } }, y { { -8757, 10, -4 }, { -5664, 10, -4 }, { 13004, 10, -4 }, { 16695, 10, -4 }, { 34739, 10, -4 }, { -17179, 10, -4 }, { -28261, 10, -4 }, { -4507, 10, -4 }, { -233, 10, -2 }, { -11, 10, -3 }, { 3342, 10, -4 }, { 20801, 10, -4 }, { -1854, 10, -4 }, { -14378, 10, -4 }, { 5631, 10, -4 }, { -19417, 10, -4 }, { 593, 10, -4 }, { 40553, 10, -4 }, { -11932, 10, -4 }, { -1723, 10, -3 }, { -18155, 10, -4 }, { -38002, 10, -4 }, { -29124, 10, -4 }, { 3449, 10, -4 }, { -1038, 10, -4 }, { -27268, 10, -4 }, { -26333, 10, -4 }, { 40665, 10, -4 }, { -20416, 10, -4 }, { 15381, 10, -4 }, { -2916, 10, -3 }, { 6409, 10, -4 }, { 38034, 10, -4 }, { 51457, 10, -4 }, { 3724, 10, -3 }, { -15854, 10, -4 } }, z { { -492, 10, -4 }, { -254, 10, -4 }, { 503, 10, -4 }, { 757, 10, -4 }, { 1502, 10, -4 }, { -4004, 10, -4 }, { 165, 10, -3 }, { -35, 10, -3 }, { -1137, 10, -4 }, { -58, 10, -4 }, { 179, 10, -4 }, { 885, 10, -4 }, { 13, 10, -4 }, { 5529, 10, -4 }, { -5664, 10, -4 }, { 537, 10, -3 }, { -5825, 10, -4 }, { 1705, 10, -4 }, { -308, 10, -4 }, { 66, 10, -4 }, { -14908, 10, -4 }, { -2899, 10, -4 }, { 12464, 10, -4 }, { -7595, 10, -4 }, { 9675, 10, -4 }, { 6303, 10, -4 }, { -11141, 10, -4 }, { 1797, 10, -4 }, { 10114, 10, -4 }, { -10132, 10, -4 }, { 9683, 10, -4 }, { -10265, 10, -4 }, { -7355, 10, -4 }, { 2195, 10, -4 }, { 10457, 10, -4 }, { -433, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03EA238400000001" }, { 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 { 617924, 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 { 30492, 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 { "10319926 262 18125695935193382226", "10411042 1 18339079401518714267", "10616163 171 18339362955312519182", "11045515 52 18113898281894237741", "11056379 131 18340497651406693172", "11265709 11 18411141367827633123", "11806522 49 18334575772148092262", "12553582 1 18339354266382604743", "12788726 201 18335416829227954203", "12841375 25 18339359781135949879", "13004483 165 18411127048222279275", "13052359 8 18194117409211718161", "13140716 1 18342178881921497785", "138480 1 15528552403244598481", "13955234 65 17548421857432589403", "14178342 30 18119510056610045290", "14251757 5 18334851685163338349", "14790565 3 17979358560470895473", "14866123 147 18122906430574049891", "15042514 8 18339084774601702105", "15352361 1 18410574028175574791", "15842332 3 17969234343522167260", "16752209 62 18267007371931784523", "17492 89 18337953373069295070", "17539 30 18341039732119798213", "1813 80 18200610205561460527", "18222031 100 18130218376008810199", "19427546 20 18335427829019130660", "200 152 18260546740512864550", "20281475 54 18410013259991102162", "20291156 8 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18199192956638544071", "5104073 3 18413108381049878378", "53777708 50 18263086526958633544", "54173680 148 18410854313657152641", "58779409 54 18338222761775419837", "68521 5 18411421695763434053", "7164475 11 18336548227204280948", "7364860 26 17907579486365897353", "77188 2 18339642368741857485", "8863177 126 17681566049836501155", "9709674 26 18127129667589558422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36611, 10, -2 }, { 896, 10, -2 }, { 387, 10, -2 }, { 68, 10, -2 }, { 386, 10, -2 }, { 401, 10, -2 }, { -1, 10, -2 }, { -698, 10, -2 }, { -8, 10, -1 }, { -415, 10, -2 }, { 43, 10, -2 }, { 21, 10, -2 }, { -7, 10, -2 }, { -62, 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 { 787172, 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 { 1971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 4, 5, 3, 6, 8, 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 { "22", "1 -0.84", "10 0.72", "11 0.62", "12 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.37", "19 -0.15", "2 -0.62", "28 0.4", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "4 -0.62", "5 -0.87", "8 0.37", "9 0.37" } }, { 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 { 4, 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 { "6", "1 5 donor", "4 1 2 3 10 cation", "4 3 4 5 12 cation", "5 1 6 7 8 9 rings", "6 13 14 15 16 17 19 rings", "6 2 3 4 10 11 12 rings" } } }, count { heavy-atom 19, 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 } } }