102667
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.5702   -0.8644    0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4161    0.1113   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -1.2698   -0.1138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3231    0.5522    0.8828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3926   -0.9312    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.3008   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    0.8806    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952   -0.2448   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8269    0.0830    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.8485   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.1354    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -2.1397   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.2924    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.3531    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -1.1652    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -1.1474   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.3008   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.1203   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030    1.1018    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130   -0.4199   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264   -0.4290    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    0.9622   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.3319   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.8622   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    2.4008   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    2.9233    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.2010    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102667

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.3
25 0.15
26 0.15
27 0.4
4 0.12
7 -0.25
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001910B00000002

>  <PUBCHEM_MMFF94_ENERGY>
38.5478

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11277862882628440570
13024252 1 16877953689466365002
137420 1 12691353082430904827
15557651 10 18041284279100721421
16945 1 18343032064163092071
21040471 1 17915178150726526736
21501502 16 18268711799675523091
241688 4 17552100406178719026
2748010 2 18126855016935676406
29004967 10 18129669594946470955
369184 2 18333731291008884594
5084963 1 17821732714939912853
528886 8 18131347462638558619
68250623 7 18194678391822048787

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.79
1.64
1.22
0.41
0.36
0.1
0.25
-0.06
-0.71
0.06
0.3
-0.07
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.77

>  <PUBCHEM_SHAPE_VOLUME>
127.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
