
    alatis_output_mol

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.0572    2.8647    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    5.3923   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383    2.6325    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    2.8393   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244    5.0266    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    4.7656   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    2.3971    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    2.5801   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    4.0220    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.7537   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    0.6644   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.3444    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    2.3747    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    3.3537    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8339   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    2.1212    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    0.9540   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.3938   -1.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262    3.0591    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    6.1558   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    2.6399    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7768    3.0209   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    5.5095    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    5.0391   -2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    2.2249    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.5467   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    3.7350    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874    3.2372   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.0384   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.9468    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.3221    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.8786    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -1.4856    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    1.9014    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -0.7342   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  5 23  1  0  0  0  0
  6 10  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
  8 13  2  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 11  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 15  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
>  <ID>
Z1741964527

>  <Barcode>
0110705855

>  <Well>
A01

>  <Plate_ID>
816280-02

>  <MW>
239.32

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
