27866
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.4126    0.9984    0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -0.7578   -0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5705   -0.5208   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.5598   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.7926   -0.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8087    1.2875    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -1.8043    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.7762   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485   -0.0837    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -0.0397   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -1.2081    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.1593   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.4448   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.4103   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.4105    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    1.2087   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    1.6382   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    2.3707    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.9985    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -1.4885    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -1.9931    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.7551    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    1.5702   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    0.7780   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    0.1103    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.9759   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -2.1573    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950   -1.3032    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.0764    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
13
16
5
17
10
4
8
6
15
11
3
1
7
12
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00006CDA0000000D

>  <PUBCHEM_MMFF94_ENERGY>
27.1891

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17418086641759260877
12932764 1 17748821904363819076
13024252 1 14345796028690891725
14128692 85 18116151249796258070
15076042 46 18057604261430145298
15310529 11 16298659495423719746
15775835 57 17822290163045691034
16945 1 18335422339707722813
19422 9 18410299112114565590
20201158 50 18113892792778313994
20645464 45 16200155395526683492
20653085 51 11095873882873568106
20871998 184 17917996104713348735
21028194 46 9007059084436291676
22445834 79 18335421227337593018
23236772 104 18409449184867012850
23402539 116 18341886369306188829
23552423 10 18189616218786324045
25610 171 17561081388884377385
29004967 10 17168147814744050756
3248919 1 18342455933044632420
3312278 4 18408885161103357962
369184 2 18334853900838805717
75552 356 18413672417524328246

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.81
1.49
1.02
3.36
0.39
0.01
0.48
-0.25
-0.77
-0.33
-0.2
0
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.252

>  <PUBCHEM_SHAPE_VOLUME>
131.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
