89810215
  -OEChem-12282203433D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.3912    1.3747    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.4202    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -2.0454    0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    0.1164   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    0.3072   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -0.0363    0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6202   -0.7034   -0.3848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6673    0.1891    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0321    1.5633    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8561   -0.3454   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.6796   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.0827    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    2.1914    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    2.0973   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.4203   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.0188   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -0.2285    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -2.3612   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.7830   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    0.0925   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89810215

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.56
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
055A652700000001

> <PUBCHEM_MMFF94_ENERGY>
27.227

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.815

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17192637005227314779
12897270 3 18412535518406700917
137420 1 17620508733871829611
14128692 85 17702933876577579463
16945 1 18338503184247480093
18185500 45 18201430368100063303
21040471 1 18051122885166029452
23235685 24 18187080663225862604
23552333 60 17988075595723279939
23552423 10 18047473326921704742
2748010 2 18122905592654136476
29004967 10 18409730651380421779
5084963 1 17988644137718748328
528886 8 18341039783368800351
68250623 7 17979920401968377997

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
3.12
1.45
0.86
0.54
0.19
0.18
-0.28
-0.6
-0.42
0.04
0.24
0.09
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.142

> <PUBCHEM_SHAPE_VOLUME>
104.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$