
    alatis_output_mol

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.6979    1.1941   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -3.9148    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498   -1.9505   -2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0949   -2.6165   -3.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -1.3178   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -2.6506   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -1.3493   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.2351    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    0.1883    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -2.0034   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.3733    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.6574   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908   -2.0176   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223   -0.9613   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -2.5031   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -0.6804   -1.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    2.0771   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    1.4816   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.4496   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -4.5462   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -4.2957    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -4.0473    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0168   -1.9151   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -3.1055   -3.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -0.7956   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -3.1678   -3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.8492    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    2.2847    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.2585    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -2.5674   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -0.9550   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -2.9906   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.7491    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12  8  2  0  0  0  0
 12 16  1  0  0  0  0
 13 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <ID>
Z2856434896

>  <Barcode>
9990531672

>  <Well>
F01

>  <Plate_ID>
816280-06

>  <MW>
215.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
