10582
 OpenBabel05082101303D

 27 28  0  0  1  0  0  0  0  0999 V2000
    3.2996   -0.6204   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.4451    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    0.8912   -0.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0041   -0.7317   -0.4306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5760    0.0452   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.9539    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    0.0191    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -1.3941   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -0.3400    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    1.3229    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.7011    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    1.2994   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -1.7840   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.5930   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.5288   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    2.3839    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    2.7698   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.5569   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -2.3830    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -1.0204    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    0.3157    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.0348    2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -1.3259    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    1.9468    0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.7538    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -0.2536    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993   -1.0544   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10582

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.42
24 0.15
27 0.4
4 0.12
6 0.14
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000295600000003

>  <PUBCHEM_MMFF94_ENERGY>
35.4144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18118676630615982373
12423570 1 12007022165067669481
12897270 3 16298106505821399630
13024252 1 17677054529534068040
14128692 85 17968104173832503934
16945 1 18192694679550777069
21040471 1 17835792002589145280
23552423 10 18259700120891081788
2748010 2 18267846423715722724
29004967 10 18192698167074589137
369184 2 18341318999282475114
5084963 1 17917991702171403386
68250623 7 18338236071852572717

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.21
1.53
1.28
2.06
0.62
0.06
-1.61
0.01
-0.24
0.06
-0.43
-0.08
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.455

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
