57832472
  -OEChem-04232411173D

 18 17  0     0  0  0  0  0  0999 V2000
   -2.4774    0.2475    0.8667 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.3906    0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -0.0341   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.9802    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772    1.4156    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.0755   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -0.3338   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.1518   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.9269    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -0.7483    0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1895   -2.0165    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    1.5895    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218    1.6870   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    2.1070   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -0.3598   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    1.1664   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -1.4161   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.0059   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57832472

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.56
3 0.28
6 0.28
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0372741800000001

> <PUBCHEM_MMFF94_ENERGY>
6.9925

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660926694118024733
12932741 1 17240754095080288967
14390081 3 17560517442366940712
20096714 4 18200874105421297292
24536 1 17703503376166229495
29004967 10 18334288730598282458
5460574 1 9871750208401378246

> <PUBCHEM_SHAPE_MULTIPOLES>
130.91
3.78
1.09
0.82
1.14
0.25
0
-0.4
-0.59
-0.84
-0.07
0.29
0.02
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
229.778

> <PUBCHEM_SHAPE_VOLUME>
87.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$