
    alatis_output_mol

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.1211    0.4639    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    0.5766   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.2939   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698   -2.4072    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056   -0.2602    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.3405   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    0.9205    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.3007   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.1784   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248   -1.0587    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.1236   -0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.9924   -0.0337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -1.2643   -0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336    1.2754   -0.0274 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.9215    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -0.6242    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.7508    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    0.9231   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.0545   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -0.5043   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5660   -0.1309   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -0.8533   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072    0.6896   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843   -2.9919    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.0117   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553   -2.2605    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898   -0.1084    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.7884    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395    0.7304    1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -1.9326   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.9466    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    2.0136    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.7724   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  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
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 11 33  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
>  <ID>
Z1461982627

>  <Barcode>
0110770177

>  <Well>
H02

>  <Plate_ID>
816280-08

>  <MW>
213.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C10H19N3S/c1-7(2)8-12-13-9(14-8)11-6-10(3,4)5/h7H,6H2,1-5H3,(H,11,13)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
