7060
  -OEChem-06042102333D

 20 21  0     0  0  0  0  0  0999 V2000
   -1.0595   -1.0934   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    1.2490    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.1593   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.4805   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.3543    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -0.7903    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4793    2.7329   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    2.3168    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8336   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -2.5556   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    0.7222    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -1.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -1.8847    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -0.4694    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -0.4696   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7060

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
3 0.31
4 -0.15
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001B9400000001

> <PUBCHEM_MMFF94_ENERGY>
30.663

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411127039500268224
11206711 2 18335986367629338045
11471102 20 18410288129751210397
12032990 46 18410581694697180547
12897270 3 18409729555931659220
14128692 85 18412268302663377508
14325111 11 18410856546755141025
16945 1 18410574015300689700
17844478 74 18113626689858418009
17990270 104 18339925905160023158
193761 8 17834395618521426307
19973954 147 18339362950758601748
20201158 50 18335419079869840595
20645477 70 18411695479081796575
21040471 1 18410575115139345600
21501502 16 18338238154589782464
21501925 9 18336532855305487938
23402655 69 18267848516346056229
23463225 33 18408886221981242596
23552423 10 18261115132047093806
23559900 14 17406273227777415246
241688 4 18263645069605995256
2748010 2 18339078168551493884
369184 2 18411135801265232809
5084963 1 18343584027426581616
528886 8 18339637953219571490

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.44
1.68
0.61
1.18
0.19
0
-0.9
0
-0.1
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.276

> <PUBCHEM_SHAPE_VOLUME>
120.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
