
    alatis_output_mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.5080    3.0217    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949   -8.8558    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843   -7.8807    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -8.4804    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433   -6.5319    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -7.1286    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.4037    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138   -4.2362    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    1.6371    1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -6.1387    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.5114    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -2.7845   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.8781    0.6293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.1394    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.5302   -0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.4794    0.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306   -4.3800    0.2036 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    3.0582    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    3.6254    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    3.4770    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7575   -9.9059    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5224   -8.1647    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -9.2435    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9354   -5.7886    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -6.8881    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    0.1957    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -4.7657   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -4.6636    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953   -2.2267    1.0744 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  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 23  1  0  0  0  0
  5 10  2  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9  7  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  1  0  0  0  0
 13 29  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
M  END
>  <ID>
Z19750454

>  <Barcode>
0110705932

>  <Well>
B05

>  <Plate_ID>
816280-01

>  <MW>
248.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H12N2O2S/c1-9-7-11(14-16-9)13-12(15)8-17-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
