
    alatis_output_mol

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.8200   -2.0679   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.4437   -3.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    4.4111    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.0422   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.0685   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    3.6303    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.9805    2.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    2.6170    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.9632    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    3.3232    2.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    1.2829    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    0.1974   -1.5047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6628   -1.2723    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.2137   -0.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.0332    0.0168 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.6399   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -2.4854   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.8997   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    2.1066   -4.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.9677   -3.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590    0.5726   -4.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    4.3207    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854    4.3493    4.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    5.4029    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -0.7844   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -1.4791   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.5786   -2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    2.0044   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    4.6665    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.7221    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    2.8777   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.0754    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  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 10  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 12  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <ID>
Z45516134

>  <Barcode>
9990531980

>  <Well>
E04

>  <Plate_ID>
816280-05

>  <MW>
227.33

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	14
2	C	15
3	C	13
4	C	12
5	C	11
6	C	8
7	C	9
8	C	7
9	C	6
10	C	10
11	C	2
12	N	3
13	O	4
14	O	5
15	S	1
16	H	27
17	H	29
18	H	28
19	H	31
20	H	32
21	H	30
22	H	26
23	H	25
24	H	24
25	H	22
26	H	23
27	H	20
28	H	21
29	H	18
30	H	19
31	H	17
32	H	16


> <ALATIS_Mixture_Map>

$$$$
