11702
  -OEChem-04262423583D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.0125   -1.2998    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2722    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.0844    0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.4724   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.4658   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.3081   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.4346   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.4477   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    1.1356    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.1504    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    0.2590   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -1.4605   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.2774   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -1.4471   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    3.2189    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.3469   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    2.3344   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.5539    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -0.6586   -0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.1735    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    0.5298    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.6593   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.2083    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -1.0925    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
24 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00002DB600000001

> <PUBCHEM_MMFF94_ENERGY>
11.862

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14423182723470537696
14128692 85 17202197628087303463
16714656 1 18131070377044545591
20653085 51 16298677070598733094
20653091 64 18197780105655129803
23552449 1 18199467654272379564
29004967 10 18202288021418872446
5084963 1 13190340166598153454
5943 1 13365435679624001954
68250623 7 17837771492886433687

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.76
1.72
0.96
0.02
1.41
-0.06
-1.07
0.29
0
-0.06
0
-0.13
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.127

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$