
    alatis_output_mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0297   -6.3917    7.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -6.8874    5.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679   -5.0183    7.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -6.0092    4.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -4.1389    6.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -0.7067    1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.6597    1.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -1.8059    1.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -2.7485    2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -3.6710    3.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -4.6269    5.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722   -0.6352    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -2.8102    2.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    0.5352    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.9299    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.1140   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -3.8770    3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -7.0768    8.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -7.9593    5.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -4.6315    8.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -6.4048    3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8429   -3.0694    6.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.0975    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -1.6033    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.8412    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -3.5338    2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734   -3.8441    3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640   -2.6459    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.6012   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 24  1  0  0  0  0
  8  6  2  0  0  0  0
  8 25  1  0  0  0  0
  9  7  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 29  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <ID>
Z2856434845

>  <Barcode>
9990532025

>  <Well>
A07

>  <Plate_ID>
816280-05

>  <MW>
228.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
