summaryrefslogtreecommitdiff
path: root/doc/context/sources/general/manuals/publications/124484.mol
diff options
context:
space:
mode:
Diffstat (limited to 'doc/context/sources/general/manuals/publications/124484.mol')
-rw-r--r--doc/context/sources/general/manuals/publications/124484.mol62
1 files changed, 62 insertions, 0 deletions
diff --git a/doc/context/sources/general/manuals/publications/124484.mol b/doc/context/sources/general/manuals/publications/124484.mol
new file mode 100644
index 000000000..24800c395
--- /dev/null
+++ b/doc/context/sources/general/manuals/publications/124484.mol
@@ -0,0 +1,62 @@
+141125
+ Marvin 01010811133D
+
+ 13 13 0 0 0 0 999 V2000
+ -0.1283 -2.5422 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1658 -0.6138 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1195 -1.3196 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0475 0.8443 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.2986 -0.6295 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.1554 1.4497 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.3072 0.7176 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7474 -0.9159 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7236 -0.9042 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8754 1.3949 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1653 -1.1196 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.2061 2.4425 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -2.1794 1.1959 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 5 7 2 0 0 0 0
+ 5 11 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+M END
+
+> <PUBCHEM_BONDANNOTATIONS>
+2 3 8
+2 4 8
+3 5 8
+4 6 8
+5 7 8
+6 7 8
+
+> <StdInChI>
+InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-4H,5H2
+
+> <StdInChIKey>
+WQPDQJCBHQPNCZ-UHFFFAOYSA-N
+
+> <AuxInfo>
+1/0/N:6,7,4,5,2,3,1/rA:13nOCCCCCCHHHHHH/rB:;d1s2;s2;s3;d4;d5s6;s2;s2;s4;s5;s6;s7;/rC:-.1283,-2.5422,-.0043;1.1658,-.6138,.0065;-.1195,-1.3196,-.0021;1.0475,.8443,-.0012;-1.2986,-.6295,-.0041;-.1554,1.4497,-.0042;-1.3072,.7176,-.0039;1.7474,-.9159,-.8684;1.7236,-.9042,.9004;1.8754,1.3949,-.0035;-2.1653,-1.1196,-.0049;-.2061,2.4425,-.0066;-2.1794,1.1959,-.0037;
+
+> <Formula>
+C6 H6 O
+
+> <Mw>
+94.11124
+
+> <SMILES>
+O=C1C([H])=C([H])C([H])=C([H])C1([H])[H]
+
+> <CSID>
+124484
+
+$$$$