
    alatis_output_mol

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.4744   -6.4433    3.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -4.0976    2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -4.7689    3.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.8486    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -3.5179    2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    0.1676   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -2.2344   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455    0.5156   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -2.2310   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -1.2609    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -5.0741    2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -2.5566    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -1.1574    0.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -0.5649   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -0.6033   -2.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -0.6920   -0.8110 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461   -7.0760    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -6.9304    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -6.3798    3.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -4.3150    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -5.5115    3.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -2.1152    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -3.3164    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    0.9350    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.2249   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -3.2137   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.1547   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    0.5645    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.4831   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -3.0274   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -2.3656    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.1497    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.4420    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11  3  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <ID>
Z2856434929

>  <Barcode>
9990529563

>  <Well>
F04

>  <Plate_ID>
816280-04

>  <MW>
239.34

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	16
2	C	14
3	C	15
4	C	12
5	C	13
6	C	7
7	C	8
8	C	2
9	C	3
10	C	9
11	C	11
12	C	10
13	N	4
14	O	5
15	O	6
16	S	1
17	H	31
18	H	33
19	H	32
20	H	29
21	H	30
22	H	27
23	H	28
24	H	21
25	H	22
26	H	23
27	H	24
28	H	17
29	H	18
30	H	19
31	H	20
32	H	25
33	H	26


> <ALATIS_Mixture_Map>

$$$$
