
    alatis_output_mol

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.8357   -5.2845   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    0.6823    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -0.2819    1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    1.6290    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -0.2305    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258    1.4442   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593    0.6975    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.4765   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.3361   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.3506   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -2.3783   -1.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    0.0475    0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -1.0200    0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -3.4364    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -4.2645   -1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.2918   -1.6887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -5.7848   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -6.0269   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -4.8482   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.2080    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    0.1279   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -1.2949    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633    0.0328    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    2.3922    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    2.1327   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654   -1.2302    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    0.1583    2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    2.0669    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    2.1255   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.0919   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -2.4718   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  6  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
>  <ID>
Z1119505742

>  <Barcode>
9990529599

>  <Well>
C09

>  <Plate_ID>
816280-04

>  <MW>
241.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C10H15N3O2S/c1-15-10(14)11-9-13-12-8(16-9)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,13,14)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
