177050
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.5540    0.5527   -0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    0.0247    0.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1165    0.0321    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    0.5686   -0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -1.3789    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.1781    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.1071   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    1.1848    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -1.1004   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.0456   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.6529    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.5962   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -0.0460   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.3156    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.8474    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -2.0495   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825    2.0728    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -2.0133   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    2.0773    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -1.9856   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    0.0513   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    1.1282    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
177050

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
2
3
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.4
3 -0.14
4 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0002B39A00000004

>  <PUBCHEM_MMFF94_ENERGY>
25.884

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16733533932490563074
12716758 59 18131073722887437502
12897270 3 18341613754166189692
12932764 1 18343860022030329865
13024252 1 17968099754601085571
14325111 11 18411139095489363545
15310529 11 17967811626614590361
15775835 57 18335988583827375972
16945 1 18059848459425938667
20645464 45 16916765397411983306
21040471 1 18057600967380081369
23552423 10 18264202517748670635
2748010 2 17838880874691557263
29004967 10 16226048868532897545
3248919 1 17968086525711618923
369184 2 14418128543374452841
5084963 1 18263071120320131811
8030462 33 18411408523183068191

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.53
1.4
0.84
1.68
0.16
-0.01
-0.52
0.69
-0.23
-0.1
0.23
0.04
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.061

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
