6989
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.9108   -1.9500    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    0.1120   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    0.1122    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -0.8755   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.7528   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.9731   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.4938   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.4632   -2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    0.4637    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.4941    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.9728    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.5323    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.1014    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.1585    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -1.1439   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -0.2955    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.5964   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -1.7301    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  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
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6989

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.14
19 0.15
2 0.14
20 0.15
21 0.15
25 0.45
3 -0.14
6 0.08
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 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>
9

>  <PUBCHEM_CONFORMER_ID>
00001B4D00000002

>  <PUBCHEM_MMFF94_ENERGY>
33.7754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412538847011727433
12032990 46 18340216279446147167
12897270 3 18410859854053902525
12932764 1 17846777382165223021
13380535 21 18124329211441886081
14325111 11 18410856559687522177
14993402 34 18040443217145871764
15310529 11 16660358207788267645
15775835 57 17749675189753519092
16945 1 18410573998294913317
193761 8 17834113048470499457
20645464 45 17917138490128483176
20645476 183 17604158150027210814
21040471 1 18410573942333731428
21501502 16 18194689159352142753
23235685 24 18408040731962583293
23402655 69 18195226864427321925
23463225 33 18260541195657032746
23552423 10 18044379326944579507
2748010 2 18194402182643710389
369184 2 15554450707946375113
5084963 1 18130518473852640884
528886 8 18410856594094584027
53812653 166 18272363157653713001

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.61
1.48
0.9
1.17
0.19
0
-0.05
0
0.15
0
-0.81
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.766

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
