22468
  -OEChem-10091914583D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.8666   -0.1461    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.4960   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    0.3524   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479    0.0461   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -0.2494    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -1.4242   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9253    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.2376    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.0846    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180    1.5881   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    0.2410   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.0947   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    1.4450   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327    0.0190    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.1200   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -1.3412    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.6382    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3200   -1.9783    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.8102   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.9889    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.6015    0.8123 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
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 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>
22468

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
2 0.14
20 0.15
21 0.15
4 -0.28
6 0.14
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000057C400000001

> <PUBCHEM_MMFF94_ENERGY>
0.3288

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822288019946635665
12932764 1 17988920076530178277
14325111 11 18411419505736073991
14390081 3 17917708032572055569
20711978 78 18199456689115228862
23552333 60 18060421287693468770
23552449 11 18340199679244586786
29004967 10 18333168366640559688
3248919 1 17749112201208493989
5460574 1 10447932771562656277

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
4.92
1.09
0.74
3.07
0.28
-0.01
0.07
0.77
-0.82
0.01
0.04
-0.05
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
252.686

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$