
    alatis_output_mol

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.0853   -0.5335    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -7.2065   -3.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -6.8382   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -3.2714   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -3.7531    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -1.9574   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824   -2.5086    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -6.3885   -4.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -5.0194   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -5.8242   -2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -4.3304   -0.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -1.4641   -0.4351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.6434    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    0.9693    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -5.5400   -3.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204   -0.3342    0.5292 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.2567    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.5053    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.3931   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -7.9710   -4.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -7.2483   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -3.6567   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -3.0303   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -4.5000    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -3.4916    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.2035   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -2.1331   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -2.7569   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -2.1534    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -6.2885   -5.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -5.7204   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375   -4.3219   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.2653   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576    0.6042    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -0.7524   -0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.2516   -1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    1.2943    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422    0.1362    2.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.8480   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.3130    1.8148 H   0  0  0  0  0  0  0  0  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
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  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
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  2  2  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  2  0  0  0  0
 15 10  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 36 39  1  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <ID>
Z2241115980

>  <Barcode>
0110706003

>  <Well>
D04

>  <Plate_ID>
816280-03

>  <MW>
334.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C10H16N2O3S.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	20
2	C	17
3	C	14
4	C	18
5	C	19
6	C	7
7	C	6
8	C	15
9	C	16
10	C	10
11	N	5
12	N	2
13	O	8
14	O	9
15	O	11
16	S	1
17	H	37
18	H	36
19	H	38
20	H	31
21	H	27
22	H	32
23	H	33
24	H	34
25	H	35
26	H	25
27	H	26
28	H	23
29	H	24
30	H	28
31	H	29
32	H	30
33	C	3
34	C	4
35	O	12
36	O	21
37	O	13
38	O	22
39	H	39
40	H	40


> <ALATIS_Mixture_Map>
molecule_1
new index	atom name	original index
1	 C 	20
2	 C 	17
3	 C 	14
4	 C 	18
5	 C 	19
6	 C 	7
7	 C 	6
8	 C 	15
9	 C 	16
10	 C 	10
11	 N 	5
12	 N 	2
13	 O 	8
14	 O 	9
15	 O 	11
16	 S 	1
17	 H 	37
18	 H 	36
19	 H 	38
20	 H 	31
21	 H 	27
22	 H 	32
23	 H 	33
24	 H 	34
25	 H 	35
26	 H 	25
27	 H 	26
28	 H 	23
29	 H 	24
30	 H 	28
31	 H 	29
32	 H 	30

molecule_2
new index	atom name	original index
1	 C 	3
2	 C 	4
3	 O 	12
4	 O 	21
5	 O 	13
6	 O 	22
7	 H 	39
8	 H 	40


$$$$
