
    alatis_output_mol

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.5054   -0.8745    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    0.7680    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    1.5437    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915   -1.2632    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387   -0.6239    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -0.5051   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.8863   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -0.0226   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -0.2108   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.0060   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.4717    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.5552   -0.0320 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -0.2809   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.2708    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -1.6779    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    1.2934    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.6283    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -2.3473    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169   -1.1382    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    0.5487    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  2  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  4  2  0  0  0  0
  6 10  1  0  0  0  0
  7  6  2  0  0  0  0
  8 10  2  0  0  0  0
  9  8  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <ID>
Z1954800564

>  <Barcode>
9990529623

>  <Well>
A09

>  <Plate_ID>
816280-04

>  <MW>
180.23

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
