16913
  -OEChem-04262409043D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.7423    1.4615    0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.1071   -0.7561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1379    0.4256    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.7589    1.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3097    0.1173    0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7274   -0.4775    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.3710   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.9734    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    1.0108   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    1.7965    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.3068   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -0.6449   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -0.9043    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.3992    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.2255    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -1.4423   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.9097   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -2.7825    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -2.3895    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    0.7148   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    2.0581   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.9590   -2.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    2.6101    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    1.9808    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.8935    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    1.1310   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150    0.3588    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.6182   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.2867   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.7255   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910   -0.4761    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    1.4510    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  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
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16913

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000421100000001

> <PUBCHEM_MMFF94_ENERGY>
65.8893

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17917421051526184838
12423570 1 11048001752206563538
13024252 1 14351357435750518008
137420 1 11234917839869999954
15557651 10 18261099803435551388
16945 1 18411135874248132442
241688 4 17605271779201601377
369184 2 17917430973269799664
5084963 1 17968361408055883296
528886 8 17987234439294720226
68250623 7 18265051323487162362

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.42
1.72
1.52
0.33
0.16
-0.27
-0.32
0.02
-0.22
0.03
0.01
-0.21
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.115

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$