11105390
  -OEChem-04232407123D

 19 19  0     1  0  0  0  0  0999 V2000
    0.0176    0.2001   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -0.6950    1.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    1.1409    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    0.2609   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.7929   -0.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6184    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.6542    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.0695   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.0804    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614   -1.3824   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -2.0683    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.4068   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    1.7478    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.4257   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    1.8660    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -0.0712    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548   -1.0661   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192    0.6416   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -0.7249    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11105390

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
19 0.06
2 -0.56
3 -0.57
4 0.56
5 0.34
6 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
5 1 2 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A9746E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4429

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9759579062875184655
16945 1 18342459261306767422
20096714 4 18412539933580294433
20653085 51 17988380241937854184
21040471 1 18260544562695160278
24536 1 18055896930262212142
29004967 10 17918003801532087190
5084963 1 17967530220167543447

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.65
1.48
0.93
0.16
0.18
-0.01
0.55
0.32
0.07
-0.33
-0.18
-0.1
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.035

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$