
    alatis_output_mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.3003    0.1174    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -7.7905   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -3.4931    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -2.2305    1.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -3.7952    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -1.5690    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -6.7248   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -1.2468    1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -6.6659   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.8457    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -2.5624   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -4.5670   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -5.4179   -1.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -3.2567   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -3.2504   -0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.3866    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -5.1654   -0.8160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.4130    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    0.1249    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    0.8698    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012   -7.5170   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -8.0341   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -8.6873   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -4.2497    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036   -2.0179    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -4.7889   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.7963    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247   -7.5794   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -4.2127   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -2.7350   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  9  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  2  0  0  0  0
  3 24  1  0  0  0  0
  4  3  1  0  0  0  0
  4  8  2  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8  6  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 29  1  0  0  0  0
 15 12  1  0  0  0  0
 15 30  1  0  0  0  0
 16 11  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <ID>
Z44602971

>  <Barcode>
0110705247

>  <Well>
A12

>  <Plate_ID>
816280-02

>  <MW>
247.32

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H13N3OS/c1-8-4-3-5-10(6-8)14-11(16)15-12-13-9(2)7-17-12/h3-7H,1-2H3,(H2,13,14,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
