
    alatis_output_mol

 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.0893   -0.2495   -4.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.0519   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -3.8663   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -3.3008   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -2.7631   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.8787   -2.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.7197   -3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.3941   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -1.7908   -0.3817 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2456   -1.5183   -1.4814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -1.5181   -0.6105 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.2929    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    1.0144   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.0978   -2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.0962    0.1379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    0.6545   -4.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.0212   -5.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.0178   -5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -0.0765   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    0.8778    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.8979    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -4.8167   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -4.0188   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -3.8017   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -3.4564    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7921    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -2.8533   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384   -0.6545   -3.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.2471    0.4988 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  4  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  9  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  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10  8  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <ID>
Z319891284

>  <Barcode>
0110705784

>  <Well>
F01

>  <Plate_ID>
816280-02

>  <MW>
230.29

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C9H14N2O3S/c1-7-6-8(10-14-7)9-4-3-5-11(9)15(2,12)13/h6,9H,3-5H2,1-2H3/t9-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
