
    alatis_output_mol

 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.4306   -2.2527    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    0.1394    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -1.3533    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    0.7308    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.6178    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -1.1679   -0.4458 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5840   -0.2439    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.1598    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -1.4894   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.9893   -0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    0.6011    1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -2.0931   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.9395   -2.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.0439    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -3.2337    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -2.3221    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5414    2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    0.3417    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.9480    1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -1.6172    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    0.7606    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.7509    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -2.2341   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -2.1710    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -0.2174   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -0.0251   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -1.7438   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -0.3858   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10 27  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <ID>
Z1238477790

>  <Barcode>
0110705992

>  <Well>
E08

>  <Plate_ID>
816280-03

>  <MW>
185.22

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C9H15NO3/c1-6(9(12)13)10-8(11)7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
