
    alatis_output_mol

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.6629    2.9081   -4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138   -2.2842   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.8372   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    1.2415   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    2.7955   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    0.6190   -2.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    2.1508   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -1.2261    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.7003    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.3114   -3.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028    1.0193   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -1.5463    1.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.4532   -0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505    0.6304    1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.1589   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    0.0385   -0.2483 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    2.7150   -4.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    2.4635   -5.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.9863   -4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -1.9777   -2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073   -3.3356   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -2.2282   -1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.2186    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -0.9426   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    0.8721   -4.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    3.6631   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -0.1952   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    2.5210   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -2.7618    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -1.5682    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6 11  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8  3  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11 16  1  0  0  0  0
 12  8  3  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <ID>
Z45515569

>  <Barcode>
9990529551

>  <Well>
G09

>  <Plate_ID>
816280-04

>  <MW>
238.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H14N2O2S/c1-10-4-6-11(7-5-10)16(14,15)13(2)9-3-8-12/h4-7H,3,9H2,1-2H3

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
