
    alatis_output_mol

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.5610   -3.9070    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -4.4678    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065    1.3148   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    0.3509    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -0.8726    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.0411    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.6258    0.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8900   -3.5113    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.9718   -0.9388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -0.9727   -0.1309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -3.7012   -1.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.4943   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.5981    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -4.9929    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -5.5118    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -4.3547    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -4.2914    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    2.3068    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    1.4306   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    0.4686    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    0.5277   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.4198   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -1.2737    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -1.9296    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.8887    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    0.9354    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.7336   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    0.3876   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981   -2.8506   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  1  0  0  0
  8  6  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11  8  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <ID>
Z2429435052

>  <Barcode>
9990531826

>  <Well>
A01

>  <Plate_ID>
816280-06

>  <MW>
158.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H18N2O/c1-8(2,11)6-10-4-3-7(9)5-10/h7,11H,3-6,9H2,1-2H3/t7-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
