
    alatis_output_mol

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.1770    1.0804    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    2.7993    2.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.4049    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -0.6528   -4.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    1.6598   -3.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -0.8249   -3.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.5518   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.9215   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.4751   -4.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.5523   -4.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.0941   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690    1.3500    1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.2391    0.6516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.2664   -1.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    1.5884   -4.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.9895    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315   -0.6610   -4.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    1.7564    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.0570    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    1.2272    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    2.9688    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    3.5177    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    3.0318    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    0.5669    3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.5646    4.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.6478    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -0.4174   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676    0.0595   -5.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705   -1.6539   -5.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    1.6761   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    2.6118   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.8528   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.7045   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    2.3954   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    1.6339   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.0158   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -1.8298   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.5479   -5.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.8840    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 12  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9  6  1  0  0  0  0
  9 38  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
 13 39  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
M  END
>  <ID>
Z44567722

>  <Barcode>
9990529447

>  <Well>
A02

>  <Plate_ID>
816280-04

>  <MW>
242.32

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	14
2	C	15
3	C	16
4	C	17
5	C	11
6	C	12
7	C	7
8	C	6
9	C	8
10	C	4
11	C	1
12	C	9
13	N	3
14	N	2
15	O	10
16	O	5
17	O	13
18	H	28
19	H	29
20	H	30
21	H	32
22	H	31
23	H	33
24	H	35
25	H	36
26	H	34
27	H	39
28	H	38
29	H	37
30	H	24
31	H	25
32	H	26
33	H	27
34	H	21
35	H	22
36	H	19
37	H	20
38	H	23
39	H	18


> <ALATIS_Mixture_Map>

$$$$
