
    alatis_output_mol

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.4061    1.7605   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -3.1495    2.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    0.2102    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390    2.1424   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.1709    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.7594   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -5.1074    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -5.4399    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    0.2556    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    1.3611   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -3.6932    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    0.5826   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -2.9908    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.5506    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -1.1476    0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.7196    1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -4.0671    0.1028 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    1.7223   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5967    2.7771   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1167    1.0913   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -2.0639    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -3.4434    3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -3.5748    1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.4002    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    3.0568   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -1.0594    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    2.4002   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -5.8437    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -6.4253    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    0.8266    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    0.5719   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100   -1.8272   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 11  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  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  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  7  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11 13  2  0  0  0  0
 12  9  1  0  0  0  0
 14 13  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>
Z28429425

>  <Barcode>
0110770197

>  <Well>
G03

>  <Plate_ID>
816280-08

>  <MW>
245.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H15NOS/c1-10-3-5-12(6-4-10)9-15-14(16)13-11(2)7-8-17-13/h3-8H,9H2,1-2H3,(H,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
