21057
  -OEChem-10261506193D

 22 21  0     1  0  0  0  0  0999 V2000
   -2.2419   -1.5209   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    0.0878    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -0.9683   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.4204   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.4796    0.3108 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6118    0.6387    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.7639   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    1.8988    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.3573    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.0013   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -1.8680    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.2932   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252   -0.7105   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.3147    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.3222    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    0.9321    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.2532   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    1.5332   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.7278   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -2.3066    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    2.7632   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    1.9870    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  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  2  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
5
29
28
34
7
26
16
24
33
31
11
8
27
1
2
4
30
19
17
23
32
9
6
18
15
22
13
14
12
10
20
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.15
20 0.4
21 0.15
22 0.15
5 0.42
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000524100000003

> <PUBCHEM_MMFF94_ENERGY>
2.2522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17560795563469941694
14325111 11 18410292502096541286
14390081 3 18411697664855763264
15310529 11 18273213110185597270
19973954 147 18411420639491739884
20653085 51 18267315243782816672
21040471 1 18194396693596300201
23552423 10 18261111820822935690
23552449 1 18411698811480136513
3248919 1 18337098004382332886

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.96
1.58
0.66
4.07
0.24
0
1.37
-0.13
-1.33
0.03
-0.03
0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.857

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
