
    alatis_output_mol

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.4809   -4.4386    2.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    6.6217   -0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -4.5507    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    4.8454   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    4.1916   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    3.5019   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    2.8509   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.0708    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    5.1957   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.4864   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    1.0777    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -1.1436    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -2.5520    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.7027    0.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.0670    0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -3.2295    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -0.6758    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -3.9063    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -3.8536    2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -5.4230    2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432    6.9276    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    6.7318   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    7.3001   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -5.1138    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -5.0753    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    5.6077   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    4.4447   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    3.2582    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    2.1045   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.1275   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  9  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 16  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  2  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 30  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 14 17  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID>
Z793500562

>  <Barcode>
9990529564

>  <Well>
F05

>  <Plate_ID>
816280-04

>  <MW>
231.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H13NO3/c1-3-16-13(15)12-8-11(14-17-12)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
