
    alatis_output_mol

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9328    3.6503   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833    0.4953   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    3.0449    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    0.0663    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.2013    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -1.1660    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    1.2641   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954   -0.0299   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.2287   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -2.3930    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -2.4110   -0.4142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -3.4745    0.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    2.3262   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.4085   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923    2.3432   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    4.3116   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    3.8969   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    3.8304    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.0994   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    1.0817    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483    1.1036   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294    2.6184    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561    3.0775   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    4.0884    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1176    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -2.1557    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -3.3130    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 26  1  0  0  0  0
  6  4  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 12 27  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <ID>
Z2734782702

>  <Barcode>
0110705249

>  <Well>
D07

>  <Plate_ID>
816280-01

>  <MW>
212.20

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	14
2	C	15
3	C	13
4	C	7
5	C	6
6	C	2
7	C	4
8	C	3
9	C	1
10	C	5
11	O	8
12	O	10
13	O	12
14	O	11
15	O	9
16	H	22
17	H	24
18	H	23
19	H	25
20	H	27
21	H	26
22	H	20
23	H	21
24	H	19
25	H	17
26	H	16
27	H	18


> <ALATIS_Mixture_Map>

$$$$
