
    alatis_output_mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    4.7780    1.4940   -3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    2.4735   -2.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    0.4766   -3.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    2.4376   -1.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.4386   -3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    1.1812    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -0.1354   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    1.3730   -1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769   -0.0163    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331   -2.5473    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.4193   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -1.3135   -0.1786 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7101    1.2182   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.6739   -0.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.2800    0.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873    1.5207   -3.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    3.2626   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -0.2919   -4.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530    3.1966   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459   -0.3683   -3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.3133    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    2.0330   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -0.1316    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6036   -0.2537   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915    2.3193   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.5897   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    0.0576    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -0.0525   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -2.4947    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -3.4507    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.4204   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -3.4476    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  6  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 31  1  0  0  0  0
 14 10  1  0  0  0  0
 14 32  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
>  <ID>
Z1259086950

>  <Barcode>
0110770183

>  <Well>
H08

>  <Plate_ID>
816280-08

>  <MW>
207.27

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
