7093102
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.8437   -1.7116    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    0.8863   -0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6636    0.7213    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4531   -0.3363   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.6250    0.8663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6335   -1.6187   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    2.1729   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -0.7050   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    0.0760   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.0626   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    1.2027    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.9501   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.7469    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.5846    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.2795   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -0.3552    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -0.7803    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -2.4824   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -1.6995   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    2.1721    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057    3.0458   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    2.2946   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.5170   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -0.8748   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    0.8621   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -0.2797   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534    1.2757    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    2.1568    0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    1.0642    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7093102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
006C3B6E00000004

>  <PUBCHEM_MMFF94_ENERGY>
20.1644

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18412263956014023358
12716758 59 18412821378397360034
12897270 3 18343016726708303614
12932764 1 18412831291487899338
13024252 1 17386013913515747819
15775835 57 18189338969973153548
16945 1 18336259141107795131
17844478 74 18335996358076709299
18186145 218 18130221549815522985
19837323 101 18408885118406769211
19973954 147 18338797935142370764
20201158 50 18131348652476368414
20653085 51 18261403191208656252
20828058 34 18260264165829048710
21040471 1 18335133142332185352
21524375 3 18118116966386524933
22802520 49 18343306959149717526
23402539 116 18194096698457047175
23557571 272 18123746719123296578
23559900 14 18200876159497196766
2748010 2 17834103522211983515
305870 269 17896587389186227290
369184 2 18411134770520632618
5084963 1 18341342179336925144
6333449 129 18413102879175561845
8030462 33 18186798106270912146
81228 2 18264489657939823043

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.56
1.84
1.04
2.75
0.25
0
1.12
-1.51
-1.34
0.03
0.36
0
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.808

>  <PUBCHEM_SHAPE_VOLUME>
134.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
