61771
  -OEChem-10261506323D

 29 29  0     1  0  0  0  0  0999 V2000
    0.4340   -2.1640    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    0.2065    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1383    0.5159   -0.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0994    1.3338    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.4109   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -1.1003    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.0768   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -1.0608   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.6351   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.8600    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661   -0.4437   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.0663    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201    0.5993   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.1279    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    2.3107    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    2.1913   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    1.6996   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -0.1401    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    0.1471   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -2.0152   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.9505   -1.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.7693    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.5779   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    1.8944    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    2.0557   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    2.7002    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -1.3602   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -0.2184   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.3584   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61771

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
12
6
4
21
18
7
15
11
13
19
1
14
10
5
16
8
9
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000F14B00000002

> <PUBCHEM_MMFF94_ENERGY>
14.6744

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18411709767846899821
12138202 97 17972324181264740334
12423570 1 12860763145510410080
12897270 3 18410012165011864173
14128692 85 18059579048680033686
161256 15 18130498721445863177
16945 1 18272096040583562238
18185500 45 17832712270487966410
18534176 82 17973745841346501276
20653091 64 18338226051361263114
21040471 1 18335425728721749488
23211744 25 18411426102431333448
23402539 116 18266165313718783724
23552423 10 18337388241018422321
2748010 2 17548990304495886056
353137 74 18409730677176703189
5084963 1 18341336660077375800

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.89
1.9
1.03
2.18
0.05
0
-0.03
1.6
-0.17
-0.36
-0.12
-0.15
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.366

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
