16678
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.2301   -2.0019   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    0.3174    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    0.5215   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    0.5141    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -1.5806   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -0.6855    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    1.6504    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   -0.3290   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.0067    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.0171   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -1.3738    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    0.1616   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    0.2271   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    1.6163   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.6087    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    0.2206    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.1478    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -1.7572   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7550   -2.0782   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -2.0830    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.4368    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    3.0548    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.3121   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -1.9997    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.0002   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -0.9284    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.5796   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16678

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 -0.15
12 0.14
2 0.14
22 0.15
23 0.15
24 0.15
28 0.45
3 -0.14
7 0.08
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
4 2 4 5 6 hydrophobe
6 3 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000412600000002

>  <PUBCHEM_MMFF94_ENERGY>
52.7799

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18192150382814311620
12524768 44 18341052930200591374
12932764 1 17894348877874774603
15775835 57 18263370337748836853
16945 1 18338798901319783494
17844478 74 17749685042445386657
17990270 104 18336543923261980298
193761 8 17978229688340331366
20201158 50 18335975359654583783
21040471 1 18194402431635976644
21501502 16 18338240491067835219
2334 1 18338797947858344182
23552423 10 18263365944023536798
23559900 14 18339923715634232542
241688 4 18410572864333948184
25 1 17755284692146972493
2748010 2 18409727404232171726
369184 2 18409166627695699929
5084963 1 18191302882529242177
5255222 1 17978508968251130669
528886 8 18411980251954625729
63268167 104 18411979191113651184
8030462 33 17988924530316441981

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.1
1.99
0.88
0.14
0.06
0
0.62
0
0.68
0
-0.69
-0.15
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.627

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
