85723499
  -OEChem-12282221563D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.4925    0.1804   -0.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761    1.8415    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7671   -0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -0.5476    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -0.5338    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6434    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -1.7707    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.6115   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -1.8025   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.6114   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.2221   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307   -1.5550    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.0658    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.7082    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -2.7548   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.6511   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.7846   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.7296    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -0.7891   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    1.7163    0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    1.5500   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85723499

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
5
9
2
12
8
11
4
3
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.45
21 0.45
3 -0.53
4 -0.14
5 0.42
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
6 4 6 7 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>
10

> <PUBCHEM_CONFORMER_ID>
051C096B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193009118485621092
11471102 20 18409726223459024229
12897270 3 18410296891136438463
13380535 76 18337951306888585386
14325111 11 18337109063870294535
16945 1 18338809918011410466
17844478 74 17895206463238848633
20201158 50 18335420127905196747
20645477 70 18341045229978578535
21040471 1 18194686101504285058
23402655 69 18340196419897094549
23552423 10 18265056842472476579
23559900 14 17983598565808906876
241688 4 17761496885425004730
2748010 2 18195542603882706678
5084963 1 18059859402823455866
528886 8 18411978091601958522
63268167 104 18343024414768224921

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.45
1.84
0.67
4.36
0.12
-0.01
0.46
0.8
-1.18
-0.05
0.11
-0.03
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.752

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$