
    alatis_output_mol

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8106   -0.9345   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -0.3898   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176    0.7118    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -0.6777    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    1.3211    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -1.4428    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.9139    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.7238    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -3.7759    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    0.6377    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -3.3857   -0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -1.3410   -0.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069   -0.1918   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   -1.8641   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.1258    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    0.5068    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -0.1038   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.2930    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130   -1.1754    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.4012    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -3.4970    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445   -4.7661    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  2  0  0  0  0
  5 20  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <ID>
Z272156568

>  <Barcode>
0110706043

>  <Well>
A05

>  <Plate_ID>
816280-03

>  <MW>
166.18

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H10N2O2/c1-2-12-8-6(7(9)11)4-3-5-10-8/h3-5H,2H2,1H3,(H2,9,11)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
