
    alatis_output_mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.8249   -0.8685    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    3.9437    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -0.1852   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    1.1276    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -1.3409    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.6323    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    1.5879    0.0849 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0345   -0.9034    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019    0.4064    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    2.6910    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.9626    1.2806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    0.5562    0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.3582    1.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.9778    0.0814 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    0.0809   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033   -1.4632   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -1.3974    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    3.4352    2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    4.6741    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    4.4512    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945   -0.4383   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.0449   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868    1.9182   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.9910    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.6318    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969   -2.2094   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    2.0406   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956    2.3116    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 11 28  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
>  <ID>
Z1904249627

>  <Barcode>
0110705852

>  <Well>
A04

>  <Plate_ID>
816280-02

>  <MW>
210.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C10H14N2OS/c1-6-12-9-7(10(13)11-2)4-3-5-8(9)14-6/h7H,3-5H2,1-2H3,(H,11,13)/t7-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
