7476
  -OEChem-10241502313D

 21 21  0     0  0  0  0  0  0999 V2000
    3.0687    0.4616   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -1.3405   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -0.0331    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.2993    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5040    1.2494    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -1.1494    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.4155    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.9833    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4167    1.0092   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.7222   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.1446    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -2.1583    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.4169   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   -1.8928    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    1.6048   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    1.6053    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.6701   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -1.3126   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.3118    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.4065   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7476

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.06
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 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>
2

> <PUBCHEM_CONFORMER_ID>
00001D3400000001

> <PUBCHEM_MMFF94_ENERGY>
37.5883

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334009489062562208
10219947 1 18343866623479440182
11062470 55 17603587408781308508
11132069 177 18411976945030241840
11401426 45 18340760481671973668
12032990 46 18411143545291915926
12932764 1 16877931754830864597
13380535 76 18339642248577354967
14325111 11 18410855490266915808
16945 1 18410573955107915493
193761 8 17545884188363017986
20201158 50 18410855434511507751
21040471 1 18266458904539591361
23235685 24 18410288094990662144
23402539 116 18272078384263184926
23402655 69 18196919004037342621
23463225 33 18335983082364419494
23552423 10 18260830444482331517
23559900 14 18342177757304307966
2748010 2 18194400223801032597
5084963 1 18270683185432515625
528886 8 18411412891291272489
53655031 270 18337954476442470736
53812653 166 18341889675613140705

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.65
1.45
0.6
0.98
0.06
0
-0.54
0
-0.32
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.242

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
