
    alatis_output_mol

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0850   -3.6925   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -3.9949   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.7915    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    1.4606    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -2.3389   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.3808   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.6223    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    0.6811    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920   -0.7033    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -2.8035   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -2.5385   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.1291    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -1.1954   -0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.0379    0.1013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -1.2034   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -3.4537   -0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -0.1930   -0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -1.7852   -0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -4.3774   -1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -4.9580   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    1.3896    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    2.5399    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -1.6548   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -2.4583   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -0.5680   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.9641    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -2.1698   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  1  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  6  2  0  0  0  0
  8 14  1  0  0  0  0
  9  8  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 25  1  0  0  0  0
 14 12  1  0  0  0  0
 14 26  1  0  0  0  0
 15 12  1  0  0  0  0
 15 27  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
>  <ID>
Z26794338

>  <Barcode>
0110770251

>  <Well>
B04

>  <Plate_ID>
816280-08

>  <MW>
243.22

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H9N3O3/c16-11(10-2-1-5-18-10)13-7-3-4-8-9(6-7)15-12(17)14-8/h1-6H,(H,13,16)(H2,14,15,17)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
