
    alatis_output_mol

 30 31  0  0  0  0  0  0  0  0999 V2000
   -7.6389   -4.0265   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0953   -3.9615    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7978   -4.0847   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7097   -3.9552    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -4.0791   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -3.9587    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -2.5098    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.1082    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544   -4.0188   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -1.1922    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    0.0687    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.1518    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -2.4425    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    0.0404    0.6059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.2536    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    0.2311   -0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    2.3406    0.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174   -4.0282   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -3.9106    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -4.1298   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -3.8925    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -4.1147   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8663   -4.5522   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -4.4331    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -2.0744   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -1.9475    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.0073    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -3.1354   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    1.2008   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    2.9414    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 14  2  0  0  0  0
  8 27  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 10  1  0  0  0  0
 13 28  1  0  0  0  0
 14 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 29  1  0  0  0  0
 17 12  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <ID>
Z57744604

>  <Barcode>
9990529543

>  <Well>
H08

>  <Plate_ID>
816280-04

>  <MW>
231.26

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
