
    alatis_output_mol

 31 33  0  0  0  0  0  0  0  0999 V2000
   -8.3136   -1.8484    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -1.4741   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.3097   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8511   -0.5673    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -2.0175    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620   -1.9031   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    0.4590    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0050    0.5397    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758   -1.2222    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534   -0.9116    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -1.1103   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    0.0404    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6237    0.3655    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -0.1918   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -0.0519    0.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -1.2095   -0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350    0.5893    0.4264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.5065   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9690   -2.7157    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -2.0569   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0039   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9274   -0.4281    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -3.0304    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -2.8052   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    1.3600    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4217    1.5429    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -1.7670   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -1.8851    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    0.5101    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.9267   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    1.2553   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  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  2  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 10  2  0  0  0  0
 15 14  1  0  0  0  0
 15 29  1  0  0  0  0
 16 14  1  0  0  0  0
 16 30  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
>  <ID>
Z1587220559

>  <Barcode>
9990529469

>  <Well>
D11

>  <Plate_ID>
816280-04

>  <MW>
239.28

>  <Well_volume_uL>
200

>  <Concentration_mM>
50

> <ALATIS_Standard_InChI>
InChI=1S/C14H13N3O/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14/h1-8,18H,9H2,(H2,15,16,17)

> <ALATIS_Warnings>

> <ALATIS_Errors>

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


> <ALATIS_Mixture_Map>

$$$$
