12339
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.0191   -0.7824    0.0102 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.3757    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    0.5654    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.3509    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -0.2102   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.4522   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.0294    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -1.0251   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.2574   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1690    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    0.9713    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    1.0105   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.4784   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904   -0.7949   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776   -0.8956    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -0.0554   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.0610   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    1.0953    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12339

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
19
2
14
18
16
13
4
15
1
3
17
8
5
12
11
10
9
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.46
4 0.23
6 0.23

>  <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>
0000303300000002

>  <PUBCHEM_MMFF94_ENERGY>
2.4454

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412262839306753825
12932764 1 15574703742173557674
14325111 11 18410293644146443850
14390081 3 18413385453885511433
20651381 32 17989488506692934238
29004967 10 15985112932994063922
3248919 1 15625953074355602294
5460574 1 9295292737400104338

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
5.69
0.88
0.63
0.09
0.06
0
-0.29
0.21
-0.23
0
-0.03
0.01
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.618

>  <PUBCHEM_SHAPE_VOLUME>
90.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
