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Diffstat (limited to 'doc/context/sources/general/manuals/publications/4953942.mol')
| -rw-r--r-- | doc/context/sources/general/manuals/publications/4953942.mol | 54 |
1 files changed, 54 insertions, 0 deletions
diff --git a/doc/context/sources/general/manuals/publications/4953942.mol b/doc/context/sources/general/manuals/publications/4953942.mol new file mode 100644 index 000000000..9addc2281 --- /dev/null +++ b/doc/context/sources/general/manuals/publications/4953942.mol @@ -0,0 +1,54 @@ +6451477 + Marvin 12300719113D + + 13 13 0 0 0 0 999 V2000 + 0.0758 1.5048 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7275 -1.1065 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6148 -1.1430 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5117 -0.0902 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4983 -0.1720 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0967 1.1007 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2041 1.0381 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2084 -1.9253 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0128 -1.9857 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4964 -0.2417 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4645 -0.3767 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7903 1.7498 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9607 1.6477 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 9 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 12 1 0 0 0 0 + 7 13 1 0 0 0 0 +M END + +> <StdInChI> +InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H + +> <StdInChIKey> +ATYBXHSAIOKLMG-UHFFFAOYSA-N + +> <AuxInfo> +1/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:13nOCCCCCCHHHHHH/rB:;d2;s2;s3;s1d4;s1d5;s2;s3;s4;s5;s6;s7;/rC:.0758,1.5048,.6075;-.7275,-1.1065,-.4102;.6148,-1.143,-.4871;-1.5117,-.0902,.0316;1.4983,-.172,-.1409;-1.0967,1.1007,.4952;1.2041,1.0381,.3634;-1.2084,-1.9253,-.7143;1.0128,-1.9857,-.8416;-2.4964,-.2417,.0106;2.4645,-.3767,-.2737;-1.7903,1.7498,.7873;1.9607,1.6477,.5723; + +> <Formula> +C6 H6 O + +> <Mw> +94.11124 + +> <SMILES> +O1C([H])=C([H])C([H])=C([H])C([H])=C1[H] + +> <CSID> +4953942 + +$$$$ |