
    alatis_output_mol

 31 32  0  0  0  0  0  0  0  0999 V2000
   -5.0961   -4.8263   -3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -3.2723   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -1.9086   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -4.2357   -1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -2.8733   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    0.3615    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    0.3160    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.2029   -0.2670 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5206   -2.0717   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -4.0312   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -1.0580   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193    1.6096   -1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.6268   -2.6673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -1.0207   -0.2052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -2.0180   -0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    2.7825   -2.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -5.0225   -2.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -4.8707   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -3.8879   -3.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4068   -5.6434   -3.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.4919   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -1.0250   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -5.1440   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -2.6774   -1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.5309   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.5161    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.5778   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    0.3782    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    2.1307    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.3638   -2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.8972   -3.6418 H   0  0  0  0  0  0  0  0  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
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  3 22  1  0  0  0  0
  4  2  2  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  3  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  7  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
 10  5  2  0  0  0  0
 11 14  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
M  END
>  <ID>
Z57324924

>  <Barcode>
0110770211

>  <Well>
F12

>  <Plate_ID>
816280-08

>  <MW>
234.26

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H14N2O3/c1-17-10-4-2-9(3-5-10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3,(H2,13,16)/t8-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
