
    alatis_output_mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -2.4965   -6.8490   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -1.5235    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795   -1.4544   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.1877    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -3.3344    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -3.7123   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697   -2.1608    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -5.4518   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -4.4551   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -2.2183    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -3.2997    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211   -4.5947   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.2742    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -3.5107    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695   -4.0732   -0.3391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -5.6035   -0.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -4.9930   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -3.4067   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -7.3253   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -6.8840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -7.4478   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -0.8157    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159   -2.5334    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -1.4032    2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.7092   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449   -2.4448   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023   -1.3496   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    0.8844    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    0.4417   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258    0.3779    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.3528    0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -3.2134   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534   -1.3587    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -2.7751    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  6  5  2  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
 10  7  2  0  0  0  0
 11 14  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 34  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
>  <ID>
Z1086293874

>  <Barcode>
0110770222

>  <Well>
E02

>  <Plate_ID>
816280-08

>  <MW>
248.28

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H16N2O3/c1-8-9(5-6-17-8)12(16)14-11-7-10(18-15-11)13(2,3)4/h5-7H,1-4H3,(H,14,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
