349435
  -OEChem-05102416273D

 19 20  0     0  0  0  0  0  0999 V2000
   -3.3256   -1.0931   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    2.6198    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    0.7380   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.8483    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823   -1.5277    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    0.5420   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.6248   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    1.3961   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.6362    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7514    1.1377   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784   -1.0452    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.3417   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -2.1648   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.1609    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.7211    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    2.2182   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    1.3346   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.6669    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    0.8038   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
349435

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.57
3 -0.49
4 -0.14
5 0.2
6 0.09
7 0.57
8 0.54
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000554FB00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5058

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266741474690680038
11206711 2 18337114462454217070
12032990 46 18410018766224019899
12524768 44 18341899618541675502
12897270 3 18410572872892123598
13380535 76 17907852908104802877
14325111 11 18410573976661834276
161256 15 18413670231686693896
16945 1 18410856521254219686
17844478 74 18040442109244723507
193761 8 17978509728518461767
19973954 147 18339081463060409102
20201158 50 18335418001769849675
20871998 184 18201717306196033887
21040471 1 18050568430963647328
21501502 16 18338239245806718842
2334 1 18410573980903969605
23463225 33 18409449197657033910
23552423 10 18260833665760622486
23559900 14 17406838385396826270
241688 4 18409730634021354193
2748010 2 18410853244014766477
5084963 1 18201156564098460642
528886 8 18339920544967043298

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.07
2.11
0.59
0.34
0.79
0
-1.16
0
0.29
0
-0.05
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.779

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$