
    alatis_output_mol

 40 41  0  0  1  0  0  0  0  0999 V2000
   -2.3567    4.1936   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    4.0908   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.5167   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -2.9076    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.5413   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.8927   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    1.1101    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.4264    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -2.9505   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.3293    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    2.9106   -1.6577 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5768    1.0720    0.6399 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2230   -1.6471    0.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828   -0.0944    0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -1.6250   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    4.2288   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    5.1056   -1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893    3.3516   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300    5.0262   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    4.0331   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -3.1716   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -4.6104   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.7208    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -3.5920    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.5370   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    0.7965   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    2.2277   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    3.8904   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612    1.7994    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    0.1262    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.1803    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    2.4020    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -3.5207   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.9161   -2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583   -0.3577    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815    0.4834    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    3.0753   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.9151    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -1.7194    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.0320   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9  3  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11  6  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 10  1  0  0  0  0
 13 39  1  1  0  0  0
 14 40  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
>  <ID>
Z2856434866

>  <Barcode>
0110706327

>  <Well>
A09

>  <Plate_ID>
816280-07

>  <MW>
211.35

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C13H25NO/c1-2-11-5-7-12(8-6-11)14-10-13-4-3-9-15-13/h11-14H,2-10H2,1H3/t11-,12-,13-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	15
2	C	12
3	C	14
4	C	13
5	C	8
6	C	9
7	C	6
8	C	7
9	C	11
10	C	4
11	C	10
12	C	3
13	C	5
14	N	1
15	O	2
16	H	38
17	H	39
18	H	40
19	H	32
20	H	33
21	H	36
22	H	37
23	H	34
24	H	35
25	H	25
26	H	26
27	H	27
28	H	28
29	H	21
30	H	22
31	H	24
32	H	23
33	H	30
34	H	31
35	H	18
36	H	19
37	H	29
38	H	17
39	H	20
40	H	16


> <ALATIS_Mixture_Map>

$$$$
