
    alatis_output_mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.5503   -1.6866    2.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9489   -0.3181    2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -2.3225    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    0.4647    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    0.6099    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3834   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9970    0.0257    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    0.9982    2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    1.2583    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    1.8156    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.0026    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    1.0592    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.0665    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.1532    0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.1068    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678    2.5448    2.5831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974   -2.3484    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.5848    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.4316    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.1372    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -3.2483    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -2.6122    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2107   -0.1775    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.5767    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    0.8095    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.2499   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.8558   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -0.9973    1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.0118    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.7249    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    2.2674    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5483   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008    2.4117    2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.6469   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.9953    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10  4  2  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 14 35  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <ID>
Z29191465

>  <Barcode>
0110705236

>  <Well>
D01

>  <Plate_ID>
816280-07

>  <MW>
237.37

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H19NOS/c15-13(11-5-2-1-3-6-11)14-9-8-12-7-4-10-16-12/h4,7,10-11H,1-3,5-6,8-9H2,(H,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	16
2	C	14
3	C	15
4	C	7
5	C	13
6	C	12
7	C	5
8	C	10
9	C	11
10	C	4
11	C	9
12	C	3
13	C	1
14	N	8
15	O	6
16	S	2
17	H	34
18	H	35
19	H	30
20	H	31
21	H	32
22	H	33
23	H	19
24	H	28
25	H	29
26	H	26
27	H	27
28	H	18
29	H	22
30	H	23
31	H	24
32	H	25
33	H	17
34	H	21
35	H	20


> <ALATIS_Mixture_Map>

$$$$
