
    alatis_output_mol

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.2043    3.7189   -2.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.5264   -3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    1.5899   -3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.4341   -3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.0145    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    1.1370    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.3283   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.1970   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    2.4650   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.3139   -1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    2.5669   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    1.4024   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.1925   -0.2756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.3153    0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    3.3534   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    4.3386   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    4.3524   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443   -0.2266   -4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.6558   -3.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864   -0.3969   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.0848    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -0.0596   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.9735   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    1.2829    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.5309   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890   -2.1632    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -0.3389   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.2026    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    3.2151   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.2349   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.4974   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  5  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  6  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
>  <ID>
Z2856434862

>  <Barcode>
9990531708

>  <Well>
C12

>  <Plate_ID>
816280-06

>  <MW>
191.28

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H17NO/c1-11-3-2-4-12(9-11)10-13-5-7-14-8-6-13/h2-4,9H,5-8,10H2,1H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
