6526
  -OEChem-05042411393D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.6780    0.0467   -0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.7810    1.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508   -0.4566   -0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.1251   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    1.0815    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.3117    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.6773   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    2.4775    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -1.4311    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.4276    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    0.6818    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    1.2100    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -1.9525   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.7782    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.0473   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.9312   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    1.5729   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    2.4497    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    3.0740    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.0042   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -0.8421    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -2.4762    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -1.1154   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.1528   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.7821   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 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
  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>
6526

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.78
2 -0.57
24 0.37
25 0.37
3 -0.8
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000197E00000003

> <PUBCHEM_MMFF94_ENERGY>
24.2711

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17182494001844844224
12423570 1 11614742280506965164
12932764 1 18268996556534827271
13024252 1 13698715710467510466
137420 1 8915920969347420830
14128692 85 18187368705508470166
16945 1 17821454559951946438
20653091 64 17987523782572474019
20711985 344 17841460070903309412
21040471 1 17830172772194850668
23552449 11 18130780213486184007
24536 1 17386839689745288439
29004967 10 18411978053073950834
5084963 1 17967801748321743543

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
2.91
1.92
1.17
0.68
1.27
0.17
-1.7
0.16
-0.36
-0.53
-0.18
0.18
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.533

> <PUBCHEM_SHAPE_VOLUME>
117.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$