56924101
  -OEChem-10271504363D

 27 27  0     1  0  0  0  0  0999 V2000
    3.4583    1.2161    0.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -0.4655   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0690   -1.6901    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.3115    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.0224    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598   -1.3990    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.5712   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.6263   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    0.1903    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.0268   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    1.3112    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8172   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.1349    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -2.4632   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224   -0.8027    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -2.1228    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.3020   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.4023   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.6243    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -0.5375    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    2.1660    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    1.3336    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    1.4678    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    0.8094   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    0.0524   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9585   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    1.6174    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56924101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
3
6
4
2
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
16 0.15
17 0.15
18 0.15
2 0.14
27 0.4
3 0.14
4 -0.14
5 0.14
6 -0.29
7 -0.29
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
036497C500000001

> <PUBCHEM_MMFF94_ENERGY>
16.2831

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040150712693001686
10857977 72 17313398802673696435
12162725 195 18060419105639137648
12382932 28 18113621200494549048
12423570 1 11076074109556790950
124424 183 15864061070736457143
12491281 212 18202291289941420635
12897270 3 14117522025532717210
12932764 1 18129112134203788637
13839132 238 17988656163474248288
14390081 3 18202286879131385313
15310529 11 16702019751436856439
15775835 57 18130234756998077577
16945 1 17895203181298259199
20653085 51 17345776091390719481
20711983 171 17203612536559803913
20715346 28 17822300050033948267
21040471 1 18261689141473003454
230 275 18409176493072061502
23235685 24 18334573564186541166
2748010 2 17606958395483894351
29004967 10 17386017121792845431
305870 269 18339928099629796787
3248919 1 18041010526638661167
369184 2 18202284675960809867
5084963 1 18334581200522524279

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.89
1.41
1.07
0.17
0.28
-0.02
-1.61
0.52
-0.37
0.23
0.33
-0.22
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.947

> <PUBCHEM_SHAPE_VOLUME>
131

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$