
    alatis_output_mol

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.3395    1.3576   -2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.5476   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486   -7.2680    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -7.7027    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    1.9312   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -5.9100    1.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -6.7583    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -5.0311    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    0.8341    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -3.5716    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -1.3681    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -5.4235    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.7387    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456    0.7067   -0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -0.5910   -0.5841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -3.2286    1.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.5119    1.0866 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    2.2745   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.5475   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.0968   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.6214   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    2.3285   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -7.9720    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -8.7601    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    2.1251    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    2.8627   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -5.5403    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -7.0714   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -3.1592   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  5  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  2  0  0  0  0
  3 23  1  0  0  0  0
  4  3  1  0  0  0  0
  4  7  2  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  1  0  0  0  0
 13 29  1  0  0  0  0
 14  9  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <ID>
Z52425517

>  <Barcode>
0110705836

>  <Well>
B05

>  <Plate_ID>
816280-02

>  <MW>
248.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H12N4OS/c1-2-5-9-14-15-11(17-9)13-10(16)8-6-3-4-7-12-8/h3-4,6-7H,2,5H2,1H3,(H,13,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
