
    alatis_output_mol

 30 31  0  0  1  0  0  0  0  0999 V2000
    8.4284    0.1481    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.5411   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    1.0206   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.7582    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.3805    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -0.8899   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    0.1993    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    0.7302    0.1425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1947   -0.3520    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.5923    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -0.2710    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.1812    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    1.4752    1.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    0.9432    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.5721    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723    0.9475    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799   -0.5169    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267   -0.4125   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853    0.8623   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.7019   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -1.4428    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -0.9447   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818   -1.0676    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -1.6375    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.4060   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    0.9030    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.4829    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    1.4246   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.6133    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    1.9983    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3  2  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  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
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  5  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
 12  6  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
>  <ID>
Z2856434941

>  <Barcode>
9990529585

>  <Well>
D02

>  <Plate_ID>
816280-04

>  <MW>
209.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H15NO3/c1-8(13)5-12-6-9-2-3-10-11(4-9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
