summaryrefslogtreecommitdiff
path: root/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol
blob: c23c0da02c6020ac7eec1f6298c1988986cee717 (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
5-cyclobutyl-2-cycloheptylphosphinane
  -ISIS-            2D
Used JOELib chemistry kernel (expert systems) ID is 715333816
 17 19  0  0  0  0  0  0  0  0  1 V2000
   11.5601   -7.2473   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182   -5.7812   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8945   -6.3064   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579   -5.1632   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1518   -6.8939   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9384   -7.7871   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1751   -6.6864   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   -7.4850    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6013   -8.5627    0.2967 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.4289   -8.6482    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3401   -9.4580    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3497  -10.0100    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0690  -10.3513    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372  -10.8208    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0702  -11.4419    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2826  -11.6494    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1815  -11.8748    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 15  1  0  0  0  0
M  END