
    alatis_output_mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    8.2486    0.1060   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3411    1.6804   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -2.3754   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -2.7994   -3.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    0.8874    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.5387   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -0.8481    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.2888   -5.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664    0.5084   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.2560   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -2.0816   -3.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.9799   -3.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -0.2779    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    0.1074    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   -1.4388    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -2.3515   -5.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -0.4156   -4.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366    0.9223   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   -0.7664   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307   -0.1539   -2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3286    1.4120   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636    1.9680    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9878    2.5579   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578   -2.9255   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -3.6674   -3.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    1.2206    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666    1.7245   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    0.3279   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.3748    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142   -1.7311    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -0.6914   -6.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -1.7305   -5.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -0.3428    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    1.0617   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  3  2  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  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
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9  5  1  0  0  0  0
  9 33  1  0  0  0  0
 10  6  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 14 34  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID>
Z27695365

>  <Barcode>
0110770196

>  <Well>
G04

>  <Plate_ID>
816280-08

>  <MW>
235.29

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H17NO3/c1-9(2)5-13(15)14-7-10-3-4-11-12(6-10)17-8-16-11/h3-4,6,9H,5,7-8H2,1-2H3,(H,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
