4055
  -OEChem-04242415093D

 21 22  0     0  0  0  0  0  0999 V2000
    1.3588    2.3003   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.6927   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.6604   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    0.0500    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.1120   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.6942   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2427    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.6652    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -1.0435   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.4998    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.2804    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.0711    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.0229    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.7254    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.0911   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -0.3454    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    1.1035    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    1.1028   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    2.0358    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.3678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  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 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4055

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 0.09
4 0.09
5 -0.12
6 0.47
7 0.47
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
6 3 4 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00000FD700000001

> <PUBCHEM_MMFF94_ENERGY>
32.2437

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575063219923431
11132069 177 18410849932832423016
11206711 2 18409729577485747285
11471102 20 18338513037329783517
12423570 1 16548029609003459671
12524768 44 17979920406426966623
13140716 1 17978229683818589178
13380535 76 18336262362491620139
14325111 11 18410856533949282464
14614273 12 18188484658123245453
15775835 57 18411706465043305677
16945 1 18410575114764825223
193761 8 17689999354832292004
20201158 50 18409164381475283329
20645476 183 17823154452563603254
21501502 16 18266173929454515955
2334 1 18122625221631856741
23402655 69 18268977706097640181
23463225 33 18262795151755394594
23552423 10 18265054630833396471
23559900 14 18343029921992809236
241688 4 16753813058232871834
2748010 2 18338799992299674502
2897 32 18410293583985240269
5084963 1 18131071566724093321
528886 8 18410849954017037745
53812653 166 18342452634436103944
54173680 148 18120938570916564034
63268167 104 18339926995933939025
66348 1 18410011082532347377
7364860 26 18054225432112522262

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.29
2.38
0.6
0.38
0.7
0
-1.07
0
0.19
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.316

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$