
    alatis_output_mol

 29 31  0  0  1  0  0  0  0  0999 V2000
    3.5981   -2.1213   -2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.8376   -2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096   -0.8318   -2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -2.2671   -1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -0.2665   -1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    4.7184    4.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    3.8940    5.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399   -0.3420   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -0.9723   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -0.3785    0.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1562    0.9354   -0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1038    2.0377    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348    2.7913    3.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    4.0803    2.9383 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.7925    2.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    3.0629    0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    2.2683    4.7384 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -2.5673   -3.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098   -3.8437   -2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.2656   -2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -2.8478   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.7418   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    5.7962    4.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    4.1649    6.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.7088   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -0.5182    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -0.5906    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146    1.3397   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    0.8693    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  6  2  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 27  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 29  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <ID>
Z2064107709

>  <Barcode>
0110770247

>  <Well>
C01

>  <Plate_ID>
816280-08

>  <MW>
244.32

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
