5315179
  -OEChem-09042102413D

 22 23  0     1  0  0  0  0  0999 V2000
   -2.2821    0.9871    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -0.7398    0.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.9451    0.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0159    0.4272   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0297    1.3569   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221   -0.5338    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864    0.7583   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -1.8981   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -1.2469    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    1.3129   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.5212   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -1.3986    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772    0.3528   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.3982   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    1.2829   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040   -2.1436   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -1.4673   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775   -2.8343   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -2.2557    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    2.3090   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    1.8449    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.8899   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  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
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315179

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 0.16
19 0.15
2 -0.62
20 0.15
21 0.4
22 0.15
3 0.14
4 0.28
5 0.14
6 -0.14
7 -0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00511A6B00000002

> <PUBCHEM_MMFF94_ENERGY>
29.3454

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.455

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18337953372440761706
12524768 44 18337390414055778302
13024252 1 16515400742297433311
15775835 57 18409455794811443428
16945 1 18261675870029054172
18185500 45 18264484164407664855
21040471 1 18338231553293607332
23552423 10 18187361086178139918
241688 4 18262227945099077225
2748010 2 18117278270773792068
29004967 10 17313111830033488240
369184 2 18408598167098894688
5084963 1 18337664317010206384
528886 8 18188204402806197458
63268167 104 18334008410672407752

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.36
1.74
0.93
1.01
0.24
-0.05
0
-0.28
-0.41
0.25
-0.42
-0.03
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.613

> <PUBCHEM_SHAPE_VOLUME>
121.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$