441034
  -OEChem-05132406183D

 24 24  0     1  0  0  0  0  0999 V2000
    0.5638    1.0190   -0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.5172   -1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -1.5015    1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.3283   -1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.5354    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    0.8380    0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.4046   -0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2092   -1.2269    0.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1265   -0.2206    0.3788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7181    0.1857   -0.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7342    1.2551    0.4773 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5534   -0.2907   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -2.3322    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -1.9500   -0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646   -0.1910    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    0.3520    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.2467    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -0.2608   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -1.1963    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -0.6762   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -2.4133    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    1.2367   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    3.1863    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.6324    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441034

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
7
4
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006BACA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.784

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.965

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10663815338230311499
13024252 1 17749660887343540066
137420 1 11427228681325232247
16945 1 18339909437996791571
20653085 51 17843970247338247920
21040471 1 18047764706045325768
23235685 24 18410007706746295897
241688 4 15894479802827104474
2748010 2 18123747814282071120
369184 2 17240756307178278888
5084963 1 18048293579817871938
528886 8 18059278925208641855
68250623 7 17982160132929509247

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.06
1.96
1.12
2.62
0.6
-0.09
0.71
0.07
-0.72
0.13
-0.46
-0.47
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.593

> <PUBCHEM_SHAPE_VOLUME>
122.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$