
    alatis_output_mol

 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.8281   -2.2423    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -7.1205    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -8.2704    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -5.9000    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689   -7.6471    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -5.3186   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -3.8105   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -1.3486    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -2.2115    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   -6.1375    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -3.0015   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.6366    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -1.6086    0.4125 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.2602    0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -2.2126   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.3352    2.2417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927   -1.3322    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -3.1023    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.2997    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2652   -7.2827    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993   -7.0024    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409   -9.0233    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -8.7695    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -5.8595    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -4.9730    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -8.0591   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898   -7.8761    0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -5.5858   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -5.6026    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.4990    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -3.5376   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -0.5163    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678   -5.9060   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -3.9906    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  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
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
 10  6  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 14 34  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <ID>
Z29325421

>  <Barcode>
0110769292

>  <Well>
B07

>  <Plate_ID>
816280-08

>  <MW>
238.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H18N2OS/c1-9-8-13-12(16-9)14-11(15)7-6-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H,13,14,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	12
2	C	15
3	C	16
4	C	14
5	C	13
6	C	10
7	C	9
8	C	5
9	C	7
10	C	11
11	C	6
12	C	1
13	N	2
14	N	3
15	O	8
16	S	4
17	H	26
18	H	24
19	H	25
20	H	31
21	H	32
22	H	33
23	H	34
24	H	29
25	H	30
26	H	27
27	H	28
28	H	21
29	H	22
30	H	19
31	H	20
32	H	18
33	H	23
34	H	17


> <ALATIS_Mixture_Map>

$$$$
