
    alatis_output_mol

 32 32  0  0  0  0  0  0  0  0999 V2000
   -2.5014   -4.4960    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -0.2117   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712   -2.7864    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -0.8419    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -2.2167    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -0.2618    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -2.9659    1.5165 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8976   -2.4954    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6635   -2.4145    0.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -2.3308    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -0.7231    1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -2.2594    2.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.5629    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.4117   -1.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.1546   -0.2337 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -4.9488    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681   -4.8221    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -4.9138    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    0.3373   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.2807   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    0.1223    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -3.8786    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.5118   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -0.4422    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.4603   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.6076    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -2.5611    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.8321    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -0.5711    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.6866    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -2.3587   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847   -2.0081    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10  4  1  0  0  0  0
 11 15  1  0  0  0  0
 12  8  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <ID>
Z134785326

>  <Barcode>
0110706045

>  <Well>
A03

>  <Plate_ID>
816280-03

>  <MW>
235.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H17N3O3S/c1-7(8(9)12)10-3-5-11(6-4-10)15(2,13)14/h7H,3-6H2,1-2H3,(H2,9,12)/t7-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
