
    alatis_output_mol

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.0823   -0.6962    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.7008    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359   -4.9180    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -1.4200    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.4219    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4898   -3.5123    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812   -5.1513   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.0526    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -0.7153    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051    0.6744    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.9675    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.1099    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -1.5833    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.3822    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229   -1.1844    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280    1.0347    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749   -0.6347    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -3.9792   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.2314    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.2389    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1155   -5.6674    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.5040    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    2.5064    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -2.9455    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -6.0493   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    0.4740    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    0.4746   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -2.1759   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.9813    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 24  1  0  0  0  0
  7  3  2  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 28  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 29  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
>  <ID>
Z26781964

>  <Barcode>
0110705874

>  <Well>
G06

>  <Plate_ID>
816280-01

>  <MW>
241.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H11N3O2/c17-13(11-6-3-7-18-11)14-8-12-15-9-4-1-2-5-10(9)16-12/h1-7H,8H2,(H,14,17)(H,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
