
    alatis_output_mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.4269    5.0432    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -1.8214    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    3.5242    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    2.8915    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724    0.8026   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    1.4637   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.5908    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.3238    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -0.8235    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.3881    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -0.5866    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.7482    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -0.6447    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -0.8768    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    0.2579    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -1.5512    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -1.3259   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -1.4451    0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    5.3838    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    5.4807    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    5.4289    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -2.7569   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4840   -2.0393    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488   -1.4083   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    3.1758    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4743    3.2221    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    3.3389   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    3.1550   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    1.3974   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    2.5491   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    0.9942    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -2.4090    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  2  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11  8  2  0  0  0  0
 12 13  2  0  0  0  0
 14  7  1  0  0  0  0
 14 18  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <ID>
Z29634868

>  <Barcode>
9990529549

>  <Well>
G11

>  <Plate_ID>
816280-04

>  <MW>
246.27

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
