2734736
  -OEChem-04242412243D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.8423   -1.2839   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775    2.1879    0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.5809   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -0.0569    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    0.8516   -0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633    0.0910    0.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6487    0.1621    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1421    0.7073   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -1.3236    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608   -1.9163   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.9020   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.0976    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.4505    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.6770   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.7419    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.9302    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -2.9837   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    2.6198   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.3136   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    0.3493   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734736

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 -0.07
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.42
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0029BA9000000002

> <PUBCHEM_MMFF94_ENERGY>
19.8228

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12282340989180914806
14325111 11 18409448072655170725
16945 1 18411128169187391109
18185500 45 18340760468597252182
193761 8 17690279734629187512
21040471 1 18410849997146175570
23235685 24 18410852178783729632
23402655 69 18267567028452801661
23552423 10 18046631096624778955
241688 4 17112128543422708834
2748010 2 18194396693359027413
29004967 10 18336264535676253403
5084963 1 17914047608076257098

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.33
1.87
0.64
1.63
0.01
0
-0.24
-0.14
-0.5
0.04
-0.05
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.337

> <PUBCHEM_SHAPE_VOLUME>
106.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$