2724705
  -OEChem-04262403593D

 21 22  0     1  0  0  0  0  0999 V2000
    0.6330    0.1301   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237   -0.8054    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.7465   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.2312    2.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -1.5023   -0.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.1631   -0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5552    1.2730    0.3014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -0.0664    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -1.2747    0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7368   -1.0495   -0.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9297    0.6168    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.1079   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.0309    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220   -0.0577    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -2.1691    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -1.8952   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.7935   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    1.0150    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.0838   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525    0.5055    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.2767   -1.4881 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 10  1  0  0  0  0
  2 11  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  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
2724705

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
11 0.28
19 0.4
2 -0.56
20 0.4
21 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0029936100000001

> <PUBCHEM_MMFF94_ENERGY>
36.1522

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12522204570222607729
13024252 1 17241870164102552400
137420 1 8183269088349213830
16945 1 18044076059287718404
18185500 45 17909272721092313014
21040471 1 18194686968813528292
21922407 69 15939549209603951504
29004967 10 17829882483945391490
5084963 1 18056507026056005698

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
1.91
1.65
1.36
0.37
0.27
0.46
-0.16
0
-0.43
-0.4
-0.28
-0.01
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.771

> <PUBCHEM_SHAPE_VOLUME>
109.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$