108446
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    1.1049    2.3246    0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    1.0317   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064   -0.2681    0.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3313   -0.1106    0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7403    1.1320   -0.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7486   -0.1744    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782   -0.0772    1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -1.4809   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.3933   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883    0.9752   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    2.2908    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.4450    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.0834    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    1.2942   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -2.6106   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -2.4052   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -1.0673    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.6698    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906    0.8353    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -0.9116    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.8876   -2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.1185   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    0.8930   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.4604    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    3.1914   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    2.2326    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    0.3783    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -0.5122   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -1.3580    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -0.1782   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.8534    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.8994    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    1.4809   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4156   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    2.1778   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    3.0943   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -3.1027    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -3.3838   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -2.2380   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -2.7869   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -1.9531   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.2727   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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  9  1  0  0  0  0
  4 13  1  6  0  0  0
  5  1  1  1  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108446

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.14
16 0.14
3 0.14
36 0.4
4 0.14
5 0.28
8 -0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 10 11 hydrophobe
8 2 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001A79E00000002

>  <PUBCHEM_MMFF94_ENERGY>
82.6462

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17914331277686193441
10948715 1 18053655885068163848
12423570 1 11079372133027404122
13024252 1 15719670953272072042
141345 1 13852146922704487851
144361 1 18113901580223086981
14817 1 12599182006406465843
15001771 113 16181335364157892334
15557651 10 17537446497371498293
15881359 60 18192404511729019063
16945 1 18342184387726536635
22112679 90 18123472949307495315
22802520 49 17836927797995058422
2334 1 17835239321749437471
23419403 2 16031464086718781109
23559900 14 17548982153260817326
2748010 2 18194965127948853343
5084963 1 17821444677089922833
528886 8 18196092367975091627
54276843 12 18113894991737960753

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
2.86
2.58
1.65
0.26
0.53
-0.1
0.17
-0.1
-0.14
0.82
-0.04
-0.23
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
675.286

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
