26447
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -1.0120   -2.1916    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    0.1072    0.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2555    0.8974    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982    0.2192   -0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6677    0.5513    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    0.9589   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.0411   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -1.1377    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    0.0397   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    1.4065   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.1902   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.2286    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.7177    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    1.9764    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.0763   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    1.3898    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430   -0.3049    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    1.8514    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.9232   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202   -1.1374   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.7771   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.1880   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    0.9515   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    0.6246   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    1.9833   -1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    2.1616   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.6445   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.8537   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -0.2016    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  1  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  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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>
26447

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
12
11
4
3
8
10
1
6
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000674F0000000C

>  <PUBCHEM_MMFF94_ENERGY>
36.3579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18126544924660457270
12423570 1 8691623105399593040
12897270 3 18337947896663473077
13024252 1 15213597757034581420
14128692 85 14692271963613579188
14817 1 17471798961723738977
14993402 34 18040713697174960237
15557651 10 18187367592805959352
15775835 57 16732983089680911373
16945 1 18412829096395477745
18534176 82 18337684103951127366
20653085 51 17895779321455007740
21040471 1 18336818719427389147
21922407 69 16951108694760991336
21930827 45 18339915012948828875
23211744 25 18200305524908000273
23235685 24 18409730638305843245
2748010 2 17843400932385705850
29004967 10 16702291360747081017
369184 2 16009039414042211572
5084963 1 18337946771107546318
528886 8 18261395507702223805
535629 181 17386579101099475918
68250623 7 16812118437967339449

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.39
1.53
1.34
0.69
0.67
-0.14
-0.33
1.21
-0.42
-0.07
0.18
-0.44
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.77

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
