
    alatis_output_mol

 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.4540   -3.6404    2.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    4.1313   -2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    4.2661   -2.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    2.9608   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    3.2246   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    1.9196   -2.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -3.5583    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0445   -2.1601    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -2.3397    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -0.9231    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    2.0364   -1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.1717   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.0144   -0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -3.4508    1.4331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -1.0791    0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.4485   -0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -2.9043    3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -4.6392    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -3.5853    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    4.9338   -3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    5.1821   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    2.8468   -3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    3.3580   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.0219   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -3.6934   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -4.4676    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.2055   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -2.0333    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0862   -2.2633    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -2.4877    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844   -0.0455    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.7648    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    1.2401    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 33  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <ID>
Z2856434890

>  <Barcode>
9990529590

>  <Well>
D07

>  <Plate_ID>
816280-04

>  <MW>
219.29

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C12H17N3O/c1-14-7-9-15(10-8-14)12(16)13-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
