
    alatis_output_mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.3437   -3.4473    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -1.9344    3.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.0484   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -1.2286   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    4.2531   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    4.4287   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.3291    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.0954    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    2.0878   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -1.1981    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    2.2282   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.3300    1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    3.0771   -2.7853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    3.4340   -1.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    1.1646   -0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -1.4650    2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -1.4031    2.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.8445    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -3.9105    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -3.7445    2.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.5457    3.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.6100    4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.1269    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.0446   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -2.0490    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.4270   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    5.0534   -3.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617    5.3795   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    2.1626   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    1.5110    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    0.2685    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.0306   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    1.1332   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -2.0918   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10  3  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID>
Z31217395

>  <Barcode>
9990531699

>  <Well>
D04

>  <Plate_ID>
816280-06

>  <MW>
235.29

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H17N3O2/c1-2-17-12(16)10-3-7-15(8-4-10)11-9-13-5-6-14-11/h5-6,9-10H,2-4,7-8H2,1H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	16
3	C	10
4	C	11
5	C	15
6	C	14
7	C	7
8	C	6
9	C	13
10	C	5
11	C	2
12	C	3
13	N	9
14	N	4
15	N	1
16	O	8
17	O	12
18	H	34
19	H	33
20	H	32
21	H	30
22	H	31
23	H	23
24	H	24
25	H	25
26	H	26
27	H	29
28	H	28
29	H	21
30	H	22
31	H	19
32	H	20
33	H	27
34	H	18


> <ALATIS_Mixture_Map>

$$$$
