13044597
  -OEChem-05062401433D

 20 19  0     1  0  0  0  0  0999 V2000
    1.1418   -0.0923   -1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.5696   -0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.2802    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1225    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    0.2380    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9879    0.9004    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.5277    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092   -0.6852   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.2491    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    0.9476    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    1.9019    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.6444    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -1.7480    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.6306    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965   -2.3037   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.7287    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -0.6226   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.8532   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.5955   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -0.3522    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13044597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
3
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 0.28
5 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00C70B7500000001

> <PUBCHEM_MMFF94_ENERGY>
18.879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.536

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13486665323810831246
18185500 45 18409726304815768683
21040471 1 18262521531915237066
23552333 60 18272653432796672299
23552423 10 18041846095109098883
23552449 11 18202279186750142467
24536 1 17168723950078129336
29004967 10 18261111915222051915
5084963 1 17676771955066952075
5943 1 11768766229039353566

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.86
1.35
0.89
1.52
0.01
-0.25
0.16
0.35
-0.35
0.17
-0.3
0.04
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.231

> <PUBCHEM_SHAPE_VOLUME>
94.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$