439569
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.5760    0.3325   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.6869    0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1083    0.0438   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -1.3570   -0.3074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2646    0.2961   -0.7279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4269   -0.1636    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509   -1.1317   -1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.5752    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.1755    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.5705   -1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.1222    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -2.1687   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.9653   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.1349    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.1728    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -1.1766   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179   -1.8856   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8115   -1.9525    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -2.2878    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    2.7536   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    2.5168    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    2.4209    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -0.0487   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    0.5823   -2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    1.5972   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -0.2016    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639   -0.5068    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446    1.1501    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.4868    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439569

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0006B51100000001

>  <PUBCHEM_MMFF94_ENERGY>
55.9872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14066086764258919083
13024252 1 18113890576970340946
137420 1 17763745785829673310
15557651 10 18042662027205044853
16945 1 17896299381532643142
21040471 1 18409449197646478071
241688 4 17175741939688160498
369184 2 18270668866243646354
5084963 1 18043540421089367740
528886 8 17988065755826422261
68250623 7 17551486161272528486

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.16
1.67
1.5
0.12
0.33
-0.03
0.28
-0.35
-0.15
0.31
0.15
-0.15
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.138

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
