
    alatis_output_mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.6913   -6.1446    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089   -0.1088   -1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -0.1546   -2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -4.1921    3.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -5.2314    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -3.2528    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -4.2912    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    0.2812   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    0.3478   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -2.2510    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964   -5.1833    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -3.2909    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.2110   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -0.9534   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557   -1.0758    0.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -1.7950   -1.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.5866    0.2658 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631   -6.6547    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -6.9098    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -5.6061    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379   -0.3470   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1868   -0.4318   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -4.1387    4.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -5.9898    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -2.4865    3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -4.3321   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922    0.4032    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    0.6178   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    1.1531   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -2.6656    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -1.9297    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -0.4828    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 26  1  0  0  0  0
  8  2  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15 32  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <ID>
Z28429411

>  <Barcode>
0110705944

>  <Well>
A08

>  <Plate_ID>
816280-01

>  <MW>
245.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H15NOS/c1-11-4-6-12(7-5-11)10-15-14(16)9-13-3-2-8-17-13/h2-8H,9-10H2,1H3,(H,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	8
3	C	7
4	C	15
5	C	16
6	C	13
7	C	14
8	C	6
9	C	1
10	C	10
11	C	12
12	C	11
13	C	2
14	C	3
15	N	5
16	O	9
17	S	4
18	H	31
19	H	30
20	H	32
21	H	23
22	H	22
23	H	28
24	H	29
25	H	26
26	H	27
27	H	21
28	H	18
29	H	19
30	H	24
31	H	25
32	H	20


> <ALATIS_Mixture_Map>

$$$$
