
    alatis_output_mol

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.5210   -1.1520   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    2.1447    3.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    4.1726    2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    1.4321    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    3.4639    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    4.2788    5.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    3.5173    3.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.0924    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    4.2588    5.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    1.3867    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.8080   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.4558   -2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    0.5797   -0.8006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790   -1.2448   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.7669   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.4948   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    1.6188    4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    5.2295    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.3665    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.9787    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    5.3388    4.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    3.8101    5.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    4.7837    6.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    4.7566    4.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    0.8110    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    3.8651   -1.1417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    3.2167    0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8 10  1  0  0  0  0
  9  6  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <ID>
Z426041412

>  <Barcode>
0110705891

>  <Well>
F12

>  <Plate_ID>
816280-01

>  <MW>
236.72

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C8H12N2O2S.ClH/c1-13(11,12)10-8-4-2-7(6-9)3-5-8;/h2-5,10H,6,9H2,1H3;1H

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>
molecule_1
new index	atom name	original index
1	 C 	6
2	 C 	12
3	 C 	13
4	 C 	10
5	 C 	9
6	 C 	14
7	 C 	7
8	 C 	5
9	 N 	11
10	 N 	2
11	 O 	3
12	 O 	4
13	 S 	1
14	 H 	18
15	 H 	16
16	 H 	17
17	 H 	24
18	 H 	25
19	 H 	21
20	 H 	20
21	 H 	26
22	 H 	27
23	 H 	22
24	 H 	23
25	 H 	15

molecule_2
new index	atom name	original index
1	 Cl	8
2	 H 	19


$$$$
