
    alatis_output_mol

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.2812   -2.1839   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.1268   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -2.0219   -5.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -3.1400   -4.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.1181    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426   -0.9139   -4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -2.6489   -3.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.3591   -2.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928   -1.3964   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -2.7138   -0.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -0.5886   -0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.6209   -0.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    0.5684    0.3653 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.6932    0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -4.5926   -2.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.2860   -3.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -1.8327   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -3.1218   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -2.4073   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -1.3264    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -0.1411   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -2.0213   -6.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -4.1868   -4.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166   -2.1025    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.4272    1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.1526   -4.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -3.3184   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  5  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 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  3  2  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 27  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
M  END
>  <ID>
Z57446103

>  <Barcode>
0110705946

>  <Well>
A06

>  <Plate_ID>
816280-01

>  <MW>
221.22

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C9H11N5O2/c1-2-5-14-9(11-12-13-14)10-8(15)7-4-3-6-16-7/h3-4,6H,2,5H2,1H3,(H,10,11,13,15)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
