
    alatis_output_mol

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.4444    0.5041   -4.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -2.3331   -3.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    2.4930   -2.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1450    2.4766   -3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.0098    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.2501    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.2839    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -0.0616   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.0956   -2.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    1.2870   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.3003   -2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    1.2752   -3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.0612   -3.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.2215   -0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    1.4464   -3.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.1032   -3.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -1.1905    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    0.2831   -5.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -0.4053   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    0.9524   -5.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -2.4447   -3.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -2.4296   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -3.1439   -3.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4407   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825    3.4130   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    0.1544    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.0948    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2442    2.0956   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    1.4373    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -1.5305   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -2.1219    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -0.2415   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.0024    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.8203   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    0.4753   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    2.2112   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 16  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 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  3  2  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  5  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  6  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
>  <ID>
Z2856434878

>  <Barcode>
0110770200

>  <Well>
F01

>  <Plate_ID>
816280-08

>  <MW>
237.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H19NO3/c1-15-12-4-3-11(9-13(12)16-2)10-14-5-7-17-8-6-14/h3-4,9H,5-8,10H2,1-2H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	16
3	C	9
4	C	8
5	C	12
6	C	13
7	C	15
8	C	14
9	C	4
10	C	6
11	C	5
12	C	3
13	C	2
14	N	1
15	O	11
16	O	10
17	O	7
18	H	35
19	H	36
20	H	34
21	H	32
22	H	33
23	H	31
24	H	22
25	H	21
26	H	23
27	H	24
28	H	25
29	H	26
30	H	29
31	H	30
32	H	27
33	H	28
34	H	18
35	H	19
36	H	20


> <ALATIS_Mixture_Map>

$$$$
