7945
  -OEChem-09042102353D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.1458   -0.1573   -0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.8218    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.5055   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.2775   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    0.3376    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -1.7857    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.7619   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.1807    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.9311    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.7794   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.3257   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    1.1608   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    0.5595    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.1959    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.2855    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -1.5800    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -2.3797   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.4061    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.3029    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    1.1186   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -0.7054    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -1.0776   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -1.8797    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7945

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 hydrophobe

> <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>
00001F0900000001

> <PUBCHEM_MMFF94_ENERGY>
6.2672

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342168977399592561
14390081 3 10519983747224909527
20201158 50 18040436598617378539
20651381 22 17632290198521220177
20653085 51 10087628347121255575
20653091 64 18199198449916896545
20711978 78 17987226725581235126
21028194 46 10159694707488017551
23552333 60 17822019717587038684
23552423 10 18042415633468388847
23552449 11 18271527606183906561
29004967 10 18408041809872774001
3248919 1 17676496051000291493
528862 383 18044651142714148668

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.39
1.48
0.89
2.95
0.14
-0.06
1.35
0.85
-0.21
0.18
-0.37
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.139

> <PUBCHEM_SHAPE_VOLUME>
111.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$