72629
  -OEChem-04252416343D

 19 20  0     1  0  0  0  0  0999 V2000
    1.6551   -1.2900    0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.4532    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -1.7155    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    0.6329   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103   -0.5443   -0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6464   -1.4644   -0.3790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5951    0.9275   -0.4745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6746   -0.9413    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    1.3564   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    0.5394    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    1.0462    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -0.8290   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -2.3976   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.3843   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559    2.4308   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    2.1386    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.6453    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    1.0667    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    1.0250   -1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72629

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 -0.12
11 0.42
12 0.1
13 0.1
15 0.15
18 0.4
19 0.4
2 -0.68
3 -0.57
4 -0.68
5 -0.05
6 0.05
7 0.51
8 0.56
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
7 1 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00011BB500000001

> <PUBCHEM_MMFF94_ENERGY>
15.062

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18339934713984869135
13380535 76 18411695508565857374
16945 1 18267873787004820586
18185500 45 18336271141257028046
21040471 1 18410020943766852484
23552423 10 18261119628751297758
241688 4 17188702939680357450
2748010 2 18339372958027139862
5084963 1 17914895327246032195
66348 1 18411145709770654413

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.39
1.85
0.74
1.41
0.27
-0.01
-0.91
-0.04
-0.28
0.13
-0.08
-0.01
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.454

> <PUBCHEM_SHAPE_VOLUME>
114.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$