
    alatis_output_mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.4177    0.4880   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729   -6.9243   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.3756   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154    0.1259    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -4.6901   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -6.0081   -1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.7631    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642   -0.0881    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -4.3627   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -1.2721    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -2.7109    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -3.0664   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.0149    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -5.4588   -0.3232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -3.5071    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -6.4842   -0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831    0.5897    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.7601   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.3451   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -0.3489   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340   -7.9709   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -6.7681   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078   -6.7376   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.6093   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -1.9916   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -2.0015    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.9460    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -0.7467    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -4.0368   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686   -2.3585   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 30  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <ID>
Z117233350

>  <Barcode>
0110770180

>  <Well>
H05

>  <Plate_ID>
816280-08

>  <MW>
235.24

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H13N3O3/c1-4-8-10(7(3)17-13-8)11(15)12-9-5-6(2)16-14-9/h5H,4H2,1-3H3,(H,12,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
