6998
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.1089   -1.7647   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.2457    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -0.8421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -1.2796    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2599   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    1.0018   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    2.5199   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -2.3406    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.7371   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    2.0955   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -2.6564   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6998

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.15
14 0.06
15 0.45
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>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00001B5600000002

>  <PUBCHEM_MMFF94_ENERGY>
21.8957

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410856581441978976
16714656 1 18338237183906061533
16945 1 18410575101980215077
18185500 45 18339077202384260223
21040471 1 18410856538212601249
23235685 24 18409162221054226285
23402655 69 18267847416997991277
23552423 10 18333735701866425062
2748010 2 18265897943303682373
29004967 10 18261119594618367321
369184 2 17632295730528930728
5084963 1 18129666429481694896

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.01
1.68
0.6
0.84
0.28
0
-0.33
0
-0.08
0
-0.04
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.64

>  <PUBCHEM_SHAPE_VOLUME>
97.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
