61995
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.3028   -0.3230    0.5046 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    1.6363    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.4516   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -1.2112    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.4663    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.7158   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.2253   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -1.0580    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.1723   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -1.1453   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -0.5212    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -1.8762    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.8184   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.7335   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    1.7376    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.9649   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   -1.3281    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.8766    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61995

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
26
28
42
3
46
32
2
18
34
6
52
40
7
31
48
33
14
11
25
44
27
12
51
20
21
30
36
19
41
50
47
15
29
43
22
45
23
54
37
39
13
24
4
35
38
16
5
17
8
9
10
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.06
5 0.65
6 0.37
7 -0.29
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000F22B0000001A

>  <PUBCHEM_MMFF94_ENERGY>
9.8227

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051732022932526199
12897270 3 18260823812942102183
12932764 1 17418086629222401692
14325111 11 18409166597720625572
15310529 11 18273213118748982636
177051 138 18413107273069770934
18342897 69 18410570695243809107
20281407 28 18060136578464082487
20653085 51 16588021307932528461
21061003 4 16415760825440441754
21293036 1 16805605901578308454
23552423 10 18261112950267043418
29004967 10 15195569009033997800
3248919 1 17458634414815757024
5084963 1 17821728351210922644

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
5.42
1.32
0.75
1.25
0.15
-0.02
-2
-0.25
-0.35
0.11
-0.12
-0.02
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.571

>  <PUBCHEM_SHAPE_VOLUME>
107.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
