10106
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.2185   -0.0609    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.0042   -0.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5453   -0.0057    0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0570   -1.2017   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.3090   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -1.2083   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.3022   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -0.0306   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.0533    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -1.2821    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.2272    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -1.0986   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -2.1571   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    2.2148   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    1.3374   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -2.1435   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.1217   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.3381   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    2.1707    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.0598   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -0.0105    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    0.7805    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.9693    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -1.3726    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -1.2446    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.1986    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    1.4287    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474    1.1138    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    2.1098   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10106

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000277A00000003

>  <PUBCHEM_MMFF94_ENERGY>
44.596

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408880750161317547
12423570 1 8044255423751729198
12932764 1 17240490203810392845
13024252 1 16374345422383712698
137420 1 12443143950351614142
14128692 85 15647053737806719042
15775835 57 16773790394541391241
16945 1 18188487960815809348
20511035 2 17987244339215547263
20653091 64 17822864198135552113
21040471 1 17988924508799173822
2748010 2 18271814466849140239
29004967 10 18408885118253833786
3248919 1 18411138034980477645
369184 2 17604412046928957168
5084963 1 18059873786542297047
528886 8 18267322979029395020
68250623 7 18042415779681815190

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.44
1.49
1.18
0.87
0.06
-0.09
-0.03
-1.37
0.27
0.28
-0.41
-0.06
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.269

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
