
    alatis_output_mol

 31 32  0  0  0  0  0  0  0  0999 V2000
   -6.2792   -3.1597    2.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -3.7633    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.7038    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.6937    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616   -2.9991    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    1.4188   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -1.4228    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -0.0448   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.6677   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -0.7228   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.1158   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -1.5566   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -1.3727   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.0277   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -1.1926   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006   -0.6210   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240   -3.7523    3.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732   -3.1436    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9158   -2.1362    2.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -3.8056    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -4.7983    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.2463    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -1.2239    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063   -3.4915   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580   -3.0095   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    2.5041   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -2.5066    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    0.4755    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    0.4892   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -2.1498   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    1.9733   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 30  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 31  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <ID>
Z26781952

>  <Barcode>
0110705950

>  <Well>
A02

>  <Plate_ID>
816280-01

>  <MW>
217.27

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	16
2	C	13
3	C	14
4	C	15
5	C	12
6	C	11
7	C	10
8	C	9
9	C	5
10	C	4
11	C	2
12	C	6
13	N	7
14	N	3
15	N	1
16	O	8
17	H	30
18	H	31
19	H	29
20	H	25
21	H	26
22	H	27
23	H	28
24	H	23
25	H	24
26	H	22
27	H	21
28	H	19
29	H	20
30	H	18
31	H	17


> <ALATIS_Mixture_Map>

$$$$
