
    alatis_output_mol

 37 37  0  0  0  0  0  0  0  0999 V2000
    3.5734    1.7571    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    3.4643   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    2.6177    1.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -3.3286   -1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.6829   -3.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -2.1892   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.5642   -2.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -3.0442   -2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -3.1205   -3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -0.0795   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301    2.2234    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -4.3163   -2.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615    1.1907   -0.5379 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.8998   -0.9937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -2.2002   -3.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.4612    1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    2.5561    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.8983    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.4571   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    3.2278   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    4.2820   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    3.8342   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4475    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    2.9359    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    1.7894    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -3.4486   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -4.2684   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.7430   -3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.4317   -4.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -2.1177   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.4040    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    0.3511   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -0.3732   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -3.8136   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -5.1661   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -4.4049   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.5418   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8 34  1  0  0  0  0
  9  8  1  0  0  0  0
 11 13  1  0  0  0  0
 12  9  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 10  1  0  0  0  0
 13 37  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
M  END
>  <ID>
Z44603686

>  <Barcode>
0110769268

>  <Well>
B02

>  <Plate_ID>
816280-08

>  <MW>
227.31

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C11H21N3O2/c1-11(2,3)13-10(16)14-6-4-8(5-7-14)9(12)15/h8H,4-7H2,1-3H3,(H2,12,15)(H,13,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	14
2	C	15
3	C	16
4	C	11
5	C	12
6	C	6
7	C	7
8	C	8
9	C	4
10	C	1
11	C	9
12	N	13
13	N	3
14	N	2
15	O	10
16	O	5
17	H	31
18	H	30
19	H	29
20	H	32
21	H	33
22	H	34
23	H	37
24	H	36
25	H	35
26	H	23
27	H	24
28	H	25
29	H	26
30	H	18
31	H	19
32	H	20
33	H	21
34	H	22
35	H	27
36	H	28
37	H	17


> <ALATIS_Mixture_Map>

$$$$
