12580
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.3911   -0.3707    0.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.6075   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.2845    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    0.3488   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -0.9055   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851    1.3618    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.1658    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.1469   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.1203    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -0.1340    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.0209   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    1.6574   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.4839    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.9408    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -1.7027   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.3428    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.3673    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.8530    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -1.3956    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.1279   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.9130    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.2889    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12580

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.08
15 0.15
16 0.15
2 0.14
20 0.15
21 0.15
22 0.45
4 -0.14
5 -0.15
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000312400000003

>  <PUBCHEM_MMFF94_ENERGY>
18.6636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17989488541079117809
11769659 78 17603583071059739571
12932764 1 18410571812193606540
15076042 46 18269833117047219024
15310529 11 17676208008628422837
16945 1 18130793364649683749
20645464 45 17060335223736464694
20653085 51 12175614127018819954
21040471 1 18200889365361004789
22445834 79 18334850572524176586
23552423 10 18048035469289366757
2748010 2 17983876492302970773
29004967 10 16660362601761357572
369184 2 18341323448720894112
5084963 1 18260267421482941060

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.5
1.36
0.88
0.52
0.02
-0.02
-0.76
1.24
-0.01
0.04
0.3
-0.08
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.889

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
