
    alatis_output_mol

 35 36  0  0  0  0  0  0  0  0999 V2000
   -3.5282   -6.8991   -7.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -7.6858   -6.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -5.6146   -6.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754   -2.7086    1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457   -7.1930   -4.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -5.1227   -5.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -3.2153    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -3.2609   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -2.7309    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -2.1178   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -5.9149   -4.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.9150    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.3321   -2.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -4.3405   -1.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -5.5103   -3.2468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -2.5064    0.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -3.0491    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.3672   -3.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -7.2834   -8.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -8.6871   -6.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -4.9882   -7.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -3.3061    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -1.6780    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595   -7.8354   -3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -4.1174   -5.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -2.6750    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7042   -4.2913    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -2.8545   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -3.7013   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -3.7094    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.9483   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -1.3546    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -1.6526   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -5.1858   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -6.1772   -2.5162 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 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  2  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  4  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 34  1  0  0  0  0
 15 13  1  0  0  0  0
 15 35  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <ID>
Z2472938267

>  <Barcode>
0110705770

>  <Well>
H11

>  <Plate_ID>
816280-02

>  <MW>
247.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H17N3O2/c17-12-7-4-9-16(12)10-8-14-13(18)15-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,14,15,18)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	18
2	C	16
3	C	17
4	C	13
5	C	15
6	C	14
7	C	12
8	C	11
9	C	10
10	C	9
11	C	8
12	C	2
13	C	3
14	N	7
15	N	4
16	N	1
17	O	5
18	O	6
19	H	35
20	H	33
21	H	34
22	H	29
23	H	30
24	H	32
25	H	31
26	H	27
27	H	28
28	H	25
29	H	26
30	H	23
31	H	24
32	H	21
33	H	22
34	H	20
35	H	19


> <ALATIS_Mixture_Map>

$$$$
