
    alatis_output_mol

 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.9084    0.0683    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.2273   -1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.9661   -0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.5641    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -1.6482    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819    1.0987   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    0.3653    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595   -0.5554    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.7091    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570    0.6496   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    0.2618    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.3102    0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.5573    0.9496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.0708    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1478   -0.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772   -0.8669    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -0.2370   -1.1901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607   -0.2026    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    1.0837    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4837    0.0335   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    3.1865   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    2.7009   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286   -2.3091    2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -2.4457    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9166    0.9979   -2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.2145   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -1.2399    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.0303    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  4  2  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  2  2  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 13 27  1  0  0  0  0
 14 11  1  0  0  0  0
 14 28  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
>  <ID>
Z1152242726

>  <Barcode>
0110770195

>  <Well>
G05

>  <Plate_ID>
816280-08

>  <MW>
249.29

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H11N3O2S/c1-16-9-5-4-8(7-12-9)13-11(15)14-10-3-2-6-17-10/h2-7H,1H3,(H2,13,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	11
3	C	8
4	C	16
5	C	14
6	C	10
7	C	13
8	C	12
9	C	7
10	C	3
11	C	1
12	N	5
13	N	6
14	N	2
15	O	9
16	O	15
17	S	4
18	H	26
19	H	28
20	H	27
21	H	22
22	H	20
23	H	25
24	H	24
25	H	21
26	H	23
27	H	19
28	H	18


> <ALATIS_Mixture_Map>

$$$$
