440917
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7196    0.0107    0.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0061   -1.2837   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    1.2171   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -1.2388    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.0737   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    1.1718   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -0.0547    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.0838    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.1446    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -1.1245   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    0.1276    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -2.1595    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.4425   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    1.2933   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    2.1413    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930   -1.4248    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.0564   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    2.0956   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.1998    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514   -0.6265   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    1.0710   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    2.0115   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.3975    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.9655    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -1.1326   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098   -2.0173   -0.8490 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
  1  7  1  0  0  0  0
  1 11  1  1  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
440917

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0006BA5500000002

>  <PUBCHEM_MMFF94_ENERGY>
10.1849

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411703183972978741
10857977 72 18259981612826135201
11062470 55 17917993892873710721
12032990 46 18335710437856443171
12524768 44 18410291428027637254
12897270 3 18335983073378748702
12932764 1 17894908499312898514
14325111 11 18411699876653105433
15310529 11 16343702114542237473
16945 1 18040998440405530901
19026448 5 16845854585786138305
193761 8 17615692177426305729
19973954 147 18412265012919148616
20201158 50 18343303635024521398
20645464 45 18341043090578001456
20871998 184 18198628924337175911
21040471 1 18262515888306883662
21293036 1 18334287686994978767
23235685 24 18409724067264174161
23552423 10 18187087273475995118
2748010 2 18337114582544775215
29004967 10 16988843847995528174
369184 2 17704352169136091033
5084963 1 18339644447162591720
6333449 129 18340481287169955378

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
5.01
1.48
0.71
0.63
0.05
-0.01
-0.28
0.1
-0.32
-0.06
-0.12
0
0.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.892

>  <PUBCHEM_SHAPE_VOLUME>
122.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
