20534
  -OEChem-10261506333D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.1456    0.9224   -0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.0789    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585   -0.7669   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -0.3101   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -0.3639   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.5535    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.0587    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -0.1225    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4365    1.0674   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740   -0.0450    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    1.1432   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.8281   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -0.6523   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.3630    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -0.2035   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823    0.4482    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.6102    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648    0.2567    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -2.1017    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.2934    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.0562   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20534

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
19 0.15
20 0.15
21 0.15
3 0.18
5 -0.04
7 -0.15
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
5 1 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000503600000001

> <PUBCHEM_MMFF94_ENERGY>
0.1337

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334859445683659465
12932764 1 17917986187881814190
14325111 11 18413108351232935326
14390081 3 18272651216572357136
20645464 45 18343869900407741695
20871998 184 18269845366226057559
21119208 17 12607406589631831536
23402539 116 18336255813146496455
3248919 1 17603309262747319022
369184 2 18113616768325695683

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.13
1.07
0.73
5.24
0.05
0.01
1.12
1.09
-0.43
-0.03
0.02
-0.02
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.986

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
