5352447
  -OEChem-10091915213D

 21 20  0     0  0  0  0  0  0999 V2000
    0.4913    0.3640   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -0.0509   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -0.3099   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.0216   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    1.6012    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.9745    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.6514    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.8358   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.5684   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.2132   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.1019   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5997   -0.3298   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.7867    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    2.4807    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    1.5258    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459   -1.8874    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -1.2665    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.4833    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -1.7397    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.4281    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -0.3017    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352447

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
9
10
4
7
11
1
8
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
10 0.15
2 0.14
3 -0.29
4 0.14
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051ABFF00000003

> <PUBCHEM_MMFF94_ENERGY>
1.7717

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 11169909506967343875
14390081 3 12535345696901050387
15310529 11 17821450178979699278
20096714 4 17487342787776036565
20653091 64 18057601177527510771
23552449 11 18272079556393650057
24536 1 17314492906958739469
29004967 10 18409446994496988704

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
3.62
1.21
0.95
0.49
0.42
-0.04
-1.44
-0.65
-0.29
-0.33
0.12
-0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
254.411

> <PUBCHEM_SHAPE_VOLUME>
95.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$