54041391
  -OEChem-04242404263D

 30 30  0     1  0  0  0  0  0999 V2000
    5.2372    0.4236    0.0955 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.2578    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -2.5397    0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -2.1614   -0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.3345   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    1.8066    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.7321    1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.2659   -0.4002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.3374   -0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4268   -0.1612    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8824   -1.1556    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4240    0.2385   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2255    1.1742   -0.2143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7761    0.5020    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883    0.1926    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -0.0408   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.4612   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.1974    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -1.3198    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.3522   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.9977    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.4592    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   -0.2173    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -0.6432   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.4506    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157   -2.0045   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.2900   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    1.9544    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    0.4813   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731   -1.1118   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54041391

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.3
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.4
2 -0.56
24 0.37
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.73
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 donor
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03389B2F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.8934

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410291415137538524
12500047 106 18343581845551676486
12932764 1 17676754444844118808
13024252 1 14779542387632468759
13214271 11 18131348635164669628
13544592 145 18200327524073674550
14993402 34 18114457954618404087
15219456 202 17988934353117683862
15775835 57 18335702715394312978
16945 1 18409444761362031573
18175812 5 18131069363611689748
18186145 218 18273206495846271152
19784866 170 18114751421354853537
200 152 15410897344705889938
20528008 55 18272930513953325433
20645477 56 18410573994427434792
20645477 70 16486702355500342028
21501502 16 18194123142613120428
22959321 45 18259987058913238114
23402539 116 18341608226859706620
23557571 272 18059583536905397647
23559900 14 18273500057557090078
366044 4 18410857646330014003
43471831 8 18334571330741107938
53812653 166 18342176639784727041
6333449 129 18343863337766298127
7364860 26 18055073155524978462

> <PUBCHEM_SHAPE_MULTIPOLES>
281.8
7.52
1.89
0.89
5.68
0.94
0.09
-2.32
-0.87
-1.64
0.08
0.25
-0.24
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.117

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$