80407
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.8548    0.6674    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.6797   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.3918   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452    0.9552   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.3789   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    0.3281    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.7762   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258   -1.0189    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.3800    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.7923    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -1.3792   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709   -1.3667    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.3659    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -1.8360    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.9864   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -0.9858    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    0.0806   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.0721   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80407

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
10 0.28
11 0.15
12 0.15
15 0.15
16 0.15
2 -0.36
20 0.18
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.37
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00013A1700000003

>  <PUBCHEM_MMFF94_ENERGY>
39.9109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295817315389157
11062470 55 17704353273111582081
11401426 45 18343011194663728245
12032990 46 18410300223952146674
12932764 1 15647322091494621449
13380535 76 18411138013521881127
14325111 11 18410855503109528737
16945 1 18410573998062765767
193761 8 17689998938157043847
20201158 50 18410293597002140807
20645476 183 17751379462962883254
21040471 1 18266740371052870535
23235685 24 18410005537771805217
23402539 116 18130777949906537516
23402655 69 18268977710550804541
23463225 33 18335419037109954706
23552423 10 18044374061609852894
369184 2 15195569000612952742
528886 8 18411412912803103683
53655031 270 18410855412904633785
53812653 166 18342452647109931321

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
5.61
1.37
0.62
0.47
0.05
0
-0.42
0
0.13
0
0.06
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.944

>  <PUBCHEM_SHAPE_VOLUME>
123.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
