44204857
  -OEChem-05072422373D

 19 19  0     1  0  0  0  0  0999 V2000
    0.9294   -0.5926    1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -0.8835    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    0.3778   -0.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.8273    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -0.5304   -0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3451    0.9277   -0.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5291   -1.4224   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    1.3166    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.0205   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    1.0114   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.4972   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -2.4330    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    1.3483    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    2.3144   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -0.4201   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191   -0.9799   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -2.0536   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.5163    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    2.7245   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44204857

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
18 0.4
19 0.4
2 -0.28
3 -0.28
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A2833900000001

> <PUBCHEM_MMFF94_ENERGY>
20.3032

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11305936768976469202
137420 1 12474307653140978366
16714656 1 18051141297706560886
18185500 45 18116995472820663963
21040471 1 17617936928940318877
241688 4 17548415904075004371
24536 1 18271796930523875157
29004967 10 18200603492543556686
5084963 1 17917145009793892751
5943 1 12503146241304762362

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.17
1.73
0.87
0.03
0.48
-0.21
-0.28
0.29
0
0.05
-0.25
-0.1
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.38

> <PUBCHEM_SHAPE_VOLUME>
97.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$