
    alatis_output_mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.8734   -5.2748    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -5.0554    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496   -4.1945    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -3.7542    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -2.8933    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -1.2612    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -1.2992   -2.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005   -2.6617    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3872   -0.5590   -3.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.8772   -4.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    0.5093   -2.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498   -0.6520   -0.9572 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2530   -6.2896    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -5.8998    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120   -4.3663    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -3.6037    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624   -2.0578    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -0.6497    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -1.2321    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.2615   -2.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -2.3268   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    0.5404   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 11 22  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
>  <ID>
Z2856434906

>  <Barcode>
0110770212

>  <Well>
E12

>  <Plate_ID>
816280-08

>  <MW>
166.18

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	12
2	C	10
3	C	11
4	C	9
5	C	8
6	C	7
7	C	5
8	C	6
9	C	1
10	O	2
11	O	4
12	O	3
13	H	22
14	H	20
15	H	21
16	H	19
17	H	18
18	H	16
19	H	17
20	H	14
21	H	15
22	H	13


> <ALATIS_Mixture_Map>

$$$$
