62434
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.5216   -0.5636   -0.2629 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.7344   -0.1937 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.4818    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082   -0.2932    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -0.3926    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.0332   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.8230    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    1.3612   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -1.1578    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527   -0.9146    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.1857    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -1.1173   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.5625   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.8919   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62434

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
13 0.15
14 0.15
2 -0.23
3 0.37
4 -0.29
5 0.23
6 -0.3
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
4 1 2 3 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000F3E20000001A

>  <PUBCHEM_MMFF94_ENERGY>
3.3875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16153427246562779350
12932764 1 13840258242775671333
14325111 11 18408887373085199468
14390081 3 18186236238596469405
20651381 17 18202283606413862870
20651381 32 18259983781969235868
5460574 1 18261112980147139688

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
5.84
0.88
0.72
0.71
0.04
-0.01
-0.3
-0.15
0.29
-0.02
-0.06
0
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
203.233

>  <PUBCHEM_SHAPE_VOLUME>
95.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
