7162055
  -OEChem-12282200063D

 22 21  0     1  0  0  0  0  0999 V2000
    0.6624    2.5267   -0.3827 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -1.1005   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.0586    0.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0726    0.0079    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.4829   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.6325   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.6702    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492   -1.6728   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770    1.4212    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.4767    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -0.7824    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.2742   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1585   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.1232   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -1.1221   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -0.3522    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -1.5300    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -2.1207   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -2.4749    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.2206    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    1.9406   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728   -1.4118   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  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
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7162055

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
15
24
2
20
13
18
7
11
22
25
8
6
23
5
12
21
16
19
3
10
9
14
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
3 0.23
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006D48C700000001

> <PUBCHEM_MMFF94_ENERGY>
6.9559

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17905608053158536604
12716758 59 17547283403088387890
14128692 85 18342186573986047292
14390081 3 7997973479167449587
20645477 70 18120643885090157247
20653085 51 12035744071622782082
20711978 1 18412261770192167541
20711978 78 18195794379033939317
20711985 344 18048305661392213585
21040471 1 17185875536855506096
22082395 3 18120375345905569289
23552423 10 18339083816792106099
23552449 1 18122063100923712668
23552449 11 18189320437347332017
29004967 10 18413105082493706992
528862 383 18196649811822585604

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.63
2.3
0.81
0.5
1.62
-0.05
-3.19
0.46
-0.53
0.33
-0.05
0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.323

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$