45356248
  -OEChem-10091907233D

 22 24  0     1  0  0  0  0  0999 V2000
    0.4951   -0.6672    0.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4216    0.7500   -0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9742   -1.0784    0.4719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0066    1.1699    0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4253    0.1802    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -1.2378   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -0.7997   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684    0.5367   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    1.1302    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.0161   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.6070    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.7246   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -2.0189    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    2.2267    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    0.3345    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.1906    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -1.4959   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.0880    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.5403   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.0642   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    2.1327    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.0036   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45356248

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.29
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 0.14
4 0.14
6 0.14
7 -0.29
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 6 9 10 rings
7 1 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02B414D800000001

> <PUBCHEM_MMFF94_ENERGY>
83.7703

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.202

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15459852726418174313
12897270 3 18341323487333317614
13024252 1 17385728006000684949
137420 1 8708231593851982283
16945 1 18411978061521239604
18185500 45 18272367598401736598
20653085 51 18114458959804483149
21040471 1 18113894914465388108
21922407 69 16988847206549177450
23552423 10 18335139782557574054
2748010 2 17472702901999769636
29004967 10 18334864943173252632
369184 2 18410292523117697240
5084963 1 18337953497247884352
528886 8 18410564072577967537

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.02
1.35
0.98
1.17
0.03
-0.1
-0.01
0.39
0.12
0.03
-0.49
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.92

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$