summaryrefslogtreecommitdiff
path: root/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol
blob: 949aa97a9fc968a6f9a78f62ec3e34ac786ff498 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
8-amino-3H-phenoxazin-3-one
  -ISIS-            2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
 17 19  0  0  0  0  0  0  0  0  1 V2000
   16.6868   -5.8657   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8457   -4.6103   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4075   -6.0656   -0.2358 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2465   -4.9240   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127   -3.6875   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7171   -3.7269   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8801   -2.9037   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -4.8871    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3559   -3.8400    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0668   -2.6003    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367   -4.9626    0.4844 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -5.7337    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8498   -4.2016   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6496   -5.1278   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4670   -6.3600   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3888   -6.9904   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3679   -6.8545   -1.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16  1  1  0  0  0  0
 17 14  2  0  0  0  0
M  END