23623868
  -OEChem-10261507053D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.7641   -0.7834   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.6264    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.2137    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3643   -0.5023   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.9196   -1.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8759    0.2728    0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1411    1.0641    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329    1.0113   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.8466    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.3363    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -1.6370   -1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.8049   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.4632   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.1464   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    0.9641    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0119    0.8293    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    1.6453    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    2.0522   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    0.5434   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.8314    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.0064    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -2.2395    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.6022    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.0382    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -1.5358   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.6057   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.6881   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -0.7964   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7978    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0990    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.3636   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23623868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016878BC00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8132

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917991655164139990
12138202 97 17170134774184476702
12423570 1 8662896212625131748
13024252 1 15875402408807888750
137420 1 13500005101316453420
14817 1 16965724206518731978
16945 1 18340785766091658830
20511035 2 18192440894338954654
21040471 1 17387418062641361553
23559900 14 17749685043205094086
2748010 2 17460329960086988899
4369600 1 17530971292959302877
5084963 1 18261109698797517284
528886 8 18059852891615890812
5337951 7 18114472244169692066
68250623 7 18121492724808345210

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.65
1.63
1.43
3.74
0.11
-0.3
-0.12
0.22
-0.7
0.05
-0.45
-0.3
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.907

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
