
    alatis_output_mol

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.3941   -2.3763   -2.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    1.7361    1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -3.0155   -1.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    1.0296    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    0.6312    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.7628   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.3826    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -1.4499   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.3342   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.7090    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297   -0.6792   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    1.0607    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.1838    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.2158    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    0.2284    0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -0.9903   -0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.7076    1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -2.9474   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -2.3578   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.3507   -2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.7097    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    1.2532    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    2.7833    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -3.0209   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -4.0613   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    1.5157   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -0.0122    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.1432    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -1.3252   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    2.4657    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -2.5331   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -2.9227    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -2.3017    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -0.5247   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15 34  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
M  END
>  <ID>
Z29077827

>  <Barcode>
9990529627

>  <Well>
A05

>  <Plate_ID>
816280-04

>  <MW>
231.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	14
3	C	13
4	C	12
5	C	16
6	C	15
7	C	11
8	C	10
9	C	9
10	C	6
11	C	5
12	C	7
13	C	1
14	N	2
15	N	4
16	N	3
17	O	8
18	H	33
19	H	34
20	H	32
21	H	28
22	H	29
23	H	27
24	H	25
25	H	26
26	H	23
27	H	24
28	H	31
29	H	30
30	H	22
31	H	21
32	H	19
33	H	20
34	H	18


> <ALATIS_Mixture_Map>

$$$$
