
    alatis_output_mol

 35 35  0  0  0  0  0  0  0  0999 V2000
   -2.7057    0.6189   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.6030   -2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    1.3825    7.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    2.4251    3.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    0.1033    4.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.1970    2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.1243    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.7549   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -0.1171   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.7575    6.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    1.3687    4.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.9080    2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.3911    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    1.6552    5.8334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.5822    1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -0.4359    6.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    2.5214    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0781   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.4030   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.0856    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.2188   -3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -1.0165   -3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -1.3819   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.7849    7.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    1.3999    8.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    2.4047    7.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    3.4389    4.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -0.7408    5.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    3.0528    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -1.1359    3.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    0.1780   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    1.5835   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.0011   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    2.6108    5.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -0.3806    1.0697 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
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  2  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9  8  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 15  1  0  0  0  0
 14 11  1  0  0  0  0
 14 34  1  0  0  0  0
 15 13  1  0  0  0  0
 15 35  1  0  0  0  0
 16 10  2  0  0  0  0
 17 13  2  0  0  0  0
M  END
>  <ID>
Z27653940

>  <Barcode>
9990532014

>  <Well>
B07

>  <Plate_ID>
816280-05

>  <MW>
234.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H18N2O2/c1-9(2)8-13(17)15-12-6-4-11(5-7-12)14-10(3)16/h4-7,9H,8H2,1-3H3,(H,14,16)(H,15,17)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	16
2	C	17
3	C	14
4	C	11
5	C	12
6	C	10
7	C	13
8	C	7
9	C	15
10	C	2
11	C	9
12	C	8
13	C	1
14	N	4
15	N	3
16	O	6
17	O	5
18	H	32
19	H	30
20	H	31
21	H	33
22	H	35
23	H	34
24	H	27
25	H	28
26	H	26
27	H	23
28	H	24
29	H	22
30	H	25
31	H	20
32	H	21
33	H	29
34	H	19
35	H	18


> <ALATIS_Mixture_Map>

$$$$
