
    alatis_output_mol

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8625   -6.4042   -6.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -5.3858   -6.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -6.4529   -6.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -4.4277   -5.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -5.4902   -5.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -3.9975   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -2.1622   -3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -3.1390   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -1.2965   -2.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -4.4715   -4.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -3.5297   -3.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -1.7772   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -1.1358    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -0.0428    1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.8622   -0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -2.1889    0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -7.1595   -7.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237   -5.3455   -6.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -7.2391   -6.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751   -3.6639   -5.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -5.5485   -4.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -5.0529   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -1.7442   -4.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -3.5811   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.2417   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    0.5632    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.2871    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.1140   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  2  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 15  1  0  0  0  0
 14 13  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 13  1  0  0  0  0
 15 28  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
>  <ID>
Z198195774

>  <Barcode>
0110706016

>  <Well>
C08

>  <Plate_ID>
816280-03

>  <MW>
212.25

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H12N2O/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
