
    alatis_output_mol

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.0140   -3.4719   -1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -0.0858   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.7848    2.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.6789    2.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.5181   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -0.1505    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.2278   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -0.0796   -0.0879 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4425   -1.1872   -0.8897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964   -2.9202    0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    2.2770   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    1.1201   -2.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -2.9693   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -4.2528   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -3.9226   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.0438   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    0.7768    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.9866    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    1.1841    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4795    2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -0.9791    2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.2739    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.3504    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -0.9980   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    0.2621   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 24  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <ID>
Z1259162160

>  <Barcode>
0110705217

>  <Well>
H09

>  <Plate_ID>
816280-03

>  <MW>
171.20

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H13NO3/c1-5(10)9-8(2,7(11)12)6-3-4-6/h6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t8-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
