10908
  -OEChem-05122406293D

 20 19  0     0  0  0  0  0  0999 V2000
    0.2006   -0.7755   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    1.2261    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.8016   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.1062   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.7890    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    0.0028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.8691    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779    0.2413   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.1401   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.7107   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.7634    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -1.7538   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -0.6380   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.6897    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.1383    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.2146    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.4913   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -1.4900    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.2408   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
4 3 4 5 6 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>
00002A9C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.0047

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14648907568817023905
14390081 3 7997966860480558198
21040471 1 17389358447324723461
23552423 10 18333734640977912846
24536 1 18131347488381923650
29004967 10 17750517475768637067
369184 2 15267050407349894174
5084963 1 18334857233780874146
5943 1 15003251145487078177

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.98
1.23
1.02
1.34
0
0.01
-0.9
0
-0.13
0
-0.48
0.32
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
285.707

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$