21894761
  -OEChem-08192221143D

 16 16  0     0  0  0  0  0  0999 V2000
    3.8240    0.0304   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.3746   -1.0979 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.3746    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    1.4385    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    0.3492   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.9752    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.2878    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.0627    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.2297   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.0988   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    1.3137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -2.0338    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.2858    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -2.2863   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125   -3.1216    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    2.2561   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
21894761

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
11 0.16
12 0.15
16 0.15
2 -0.52
3 -0.52
4 -0.62
5 0.91
6 -0.14
7 0.44
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014E166900000001

> <PUBCHEM_MMFF94_ENERGY>
28.895

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11819267832868437848
12932764 1 17894623794937532112
13380535 76 18413103957529260646
14325111 11 18410855451701893920
14911166 2 18411134736477321124
14993402 34 18411131433431114574
15310529 11 16805601460687599832
16945 1 18410573976915009380
193761 8 17906452491099807044
21040471 1 18410855486024566112
21501502 16 18121786290091347564
23235685 24 18413387622738357888
23402655 69 18194382413416234285
23552423 10 18044092591028290838
23559900 14 18342462565423683740
2748010 2 18123469638156573076
29004967 10 18260836955484064273
5084963 1 18201146715648727973
528886 8 18412259515007276707
63268167 104 18342170021102934673
6333449 129 18342455997469368942

> <PUBCHEM_SHAPE_MULTIPOLES>
206.54
4.37
1.65
0.76
1.89
0.69
0
-0.61
0
-0.3
0
-0.41
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.621

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$