PC-Compounds ::= { { id { id cid 16394140 }, 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, 37, 38, 39, 40 }, element { f, f, f, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22 }, aid2 { 23, 23, 23, 10, 17, 14, 8, 11, 12, 9, 14, 27, 9, 10, 24, 25, 26, 13, 28, 29, 30, 31, 32, 33, 16, 34, 15, 18, 19, 17, 35, 36, 21, 37, 22, 38, 21, 22, 23, 39, 40 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 24, parity any, type tetrahedral } }, 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, 37, 38, 39, 40 }, conformers { { x { { 56478, 10, -4 }, { 61459, 10, -4 }, { 53931, 10, -4 }, { -2775, 10, -3 }, { -4712, 10, -4 }, { -47522, 10, -4 }, { -10367, 10, -4 }, { -3359, 10, -3 }, { -24252, 10, -4 }, { -31387, 10, -4 }, { -56498, 10, -4 }, { -49578, 10, -4 }, { -32438, 10, -4 }, { -1623, 10, -4 }, { 12326, 10, -4 }, { -29111, 10, -4 }, { -2634, 10, -3 }, { 22532, 10, -4 }, { 14629, 10, -4 }, { 38226, 10, -4 }, { 3563, 10, -3 }, { 27726, 10, -4 }, { 5223, 10, -3 }, { -31208, 10, -4 }, { -26358, 10, -4 }, { -25238, 10, -4 }, { -6975, 10, -4 }, { -66895, 10, -4 }, { -54255, 10, -4 }, { -56333, 10, -4 }, { -45326, 10, -4 }, { -45635, 10, -4 }, { -60286, 10, -4 }, { -35191, 10, -4 }, { -28771, 10, -4 }, { -23377, 10, -4 }, { 20676, 10, -4 }, { 6706, 10, -4 }, { 43676, 10, -4 }, { 29647, 10, -4 } }, y { { -1209, 10, -4 }, { -932, 10, -4 }, { 17067, 10, -4 }, { 18255, 10, -4 }, { -13162, 10, -4 }, { -925, 10, -3 }, { -12528, 10, -4 }, { -5004, 10, -4 }, { -15963, 10, -4 }, { 8431, 10, -4 }, { 825, 10, -4 }, { -22165, 10, -4 }, { 12178, 10, -4 }, { -11397, 10, -4 }, { -7521, 10, -4 }, { 25934, 10, -4 }, { 29151, 10, -4 }, { -11482, 10, -4 }, { -95, 10, -4 }, { -348, 10, -4 }, { -7855, 10, -4 }, { 3532, 10, -4 }, { 3537, 10, -4 }, { -3648, 10, -4 }, { -18146, 10, -4 }, { -25316, 10, -4 }, { -11747, 10, -4 }, { -2624, 10, -4 }, { 2973, 10, -4 }, { 10219, 10, -4 }, { -30418, 10, -4 }, { -22414, 10, -4 }, { -24489, 10, -4 }, { 6104, 10, -4 }, { 32661, 10, -4 }, { 38262, 10, -4 }, { -17373, 10, -4 }, { 3405, 10, -4 }, { -10981, 10, -4 }, { 9446, 10, -4 } }, z { { -16776, 10, -4 }, { 4331, 10, -4 }, { -5272, 10, -4 }, { -7717, 10, -4 }, { 19968, 10, -4 }, { -4878, 10, -4 }, { -2518, 10, -4 }, { -6212, 10, -4 }, { -88, 10, -3 }, { 581, 10, -4 }, { -10516, 10, -4 }, { -11424, 10, -4 }, { 13406, 10, -4 }, { 8212, 10, -4 }, { 4878, 10, -4 }, { 13363, 10, -4 }, { 281, 10, -4 }, { 13269, 10, -4 }, { -6519, 10, -4 }, { -1342, 10, -4 }, { 10124, 10, -4 }, { -9664, 10, -4 }, { -4694, 10, -4 }, { -16882, 10, -4 }, { 9657, 10, -4 }, { -6468, 10, -4 }, { -12046, 10, -4 }, { -9974, 10, -4 }, { -21032, 10, -4 }, { -4897, 10, -4 }, { -5628, 10, -4 }, { -21649, 10, -4 }, { -12, 10, -1 }, { 21904, 10, -4 }, { 2181, 10, -3 }, { -4712, 10, -4 }, { 222, 10, -2 }, { -13056, 10, -4 }, { 16722, 10, -4 }, { -18577, 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 "00FA279C00000005" }, { 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 { 456601, 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 { 30446, 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 18269547257035928329", "10670039 82 18410296878794998636", "10871710 139 18261955146658184389", "10937287 8 17409377174365853305", "11089746 13 18334295371197977456", "12107183 9 17760359994602081794", "12166972 35 17822291357273303909", "12236239 1 18187640306218197623", "12507557 5 16805610286766213501", "12596602 18 18187362172652021406", "12788726 201 18411975863126173675", "12916748 109 18410580586680020726", "13583140 156 14418139534164251424", "14251764 30 16988276607786919431", "14251764 75 17836655128034640897", "14713325 29 17632025160917231291", "14739800 52 18266720528953239240", "15183329 4 18260553291081926126", "15575132 122 18334573495905388869", "15788980 27 13326852214772457922", "15961568 22 18055337279203319416", "16994733 274 16081630190559439925", "1813 80 13398359013741013264", "19433438 38 17274826843659860150", "19489759 90 18343302569909444770", "200 152 18040991852500893687", "20300324 65 18413388748204373227", "21033648 29 16558737993217124522", "21033650 10 18197522674184871404", "221357 26 18060698407278123936", "2297311 6 18131071567262449407", "23402539 116 18341607153155169855", "235170 7 17418100892645567220", "23557571 272 17775569727995947057", "23559900 14 18271515511593132321", "3268164 11 18059565880732336397", "46194498 28 17489021669223090816", "474 4 17603587426077365202", "5281201 14 16917345948426129424", "7808743 9 18127695937479158481", "90127 26 16226324803371269558" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42981, 10, -2 }, { 1339, 10, -2 }, { 234, 10, -2 }, { 141, 10, -2 }, { 1085, 10, -2 }, { 138, 10, -2 }, { 31, 10, -2 }, { 47, 10, -2 }, { -477, 10, -2 }, { -356, 10, -2 }, { 23, 10, -2 }, { 22, 10, -2 }, { -11, 10, -2 }, { -166, 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 { 913659, 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 { 2426, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 6, 15, 24, 29, 28, 7, 13, 23, 17, 32, 30, 9, 21, 12, 14, 26, 20, 3, 19, 16, 27, 8, 10, 25, 22, 4, 11, 31, 2, 18, 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 { "31", "1 -0.34", "10 -0.04", "11 0.27", "12 0.27", "13 -0.15", "14 0.54", "15 0.09", "16 -0.15", "17 -0.01", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.14", "21 -0.15", "22 -0.15", "23 1.16", "27 0.37", "3 -0.34", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "5 -0.57", "6 -0.81", "7 -0.73", "8 0.45", "9 0.3" } }, { 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 { 7, 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 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 4 10 13 16 17 rings", "6 15 18 19 20 21 22 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }