
    alatis_output_mol

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.6728    8.1227    3.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -3.1122   -1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -3.2958   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -1.8002   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -1.8879    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.2179    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    3.5967    2.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    3.0172    2.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.4044    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.9130   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    4.5262    3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174    2.1217    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    0.0958    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296    5.8339    3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.0006    1.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.0885    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    6.0082    4.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    6.7955    3.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    8.3569    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    8.2456    4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    8.8176    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -3.9399   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -3.0420   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -3.9308   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -3.7752    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.9859   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -1.3450   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.6881    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -1.8008    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    4.9115    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.8046    2.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.8179    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    1.7318    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.3519   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    0.9223    0.9627 H   0  0  0  0  0  0  0  0  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
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11  7  2  0  0  0  0
 12 15  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 35  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
M  END
>  <ID>
Z28226359

>  <Barcode>
0110705936

>  <Well>
B09

>  <Plate_ID>
816280-01

>  <MW>
247.30

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H17NO3/c1-18-14(17)11-6-8-12(9-7-11)15-13(16)10-4-2-3-5-10/h6-10H,2-5H2,1H3,(H,15,16)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
