522514
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -0.3469    1.0296    0.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.2270   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    0.3703    0.3545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1513   -1.1950   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.9806    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.9256    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    0.2103    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.9572   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    1.3131    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    0.2388   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -0.2451   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -1.1463   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.7905   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.8013    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6691   -1.4845    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -2.6625   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.4997    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    1.2316    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -0.3344    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -0.2484    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.9812   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    1.0449   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    0.4372   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.8930    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841    2.2781    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.5413    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623    0.5727   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.3039   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -0.5930   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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>
522514

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 -0.29
11 -0.3
2 0.28
27 0.15
28 0.15
29 0.15
3 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
3 2 7 8 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>
1

>  <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>
0007F91200000003

>  <PUBCHEM_MMFF94_ENERGY>
34.5697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18058465221847392224
12138202 97 18198045079494005364
12423570 1 11812750039713639555
12716758 59 18410572916068669310
13024252 1 14708636098428131158
137420 1 10293953490880134947
14128692 85 15051726499878961844
15310529 11 17385450916254168278
15557651 10 18336561455286847009
15775835 57 18335974311761535357
16945 1 18131350765442035462
18511873 20 16055772953131854969
20511035 2 17753304522854337563
20645464 45 18271235135953709944
20653091 64 12247096689049216399
21040471 1 18261096487499116339
21922407 69 15068616102151078489
21930827 45 18265341783661972538
23235685 24 18186810166269891541
23559900 14 18342179952206877518
241688 4 17900548087836124779
24536 1 17417517120553278105
2748010 2 18268985560769494915
29004967 10 16917078758552706438
5084963 1 18335709372430052287
528886 8 17676773076216816908

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.39
1.53
1.38
0.38
0.5
-0.01
-0.75
0.78
-0.12
-0.19
0.12
-0.22
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.195

>  <PUBCHEM_SHAPE_VOLUME>
133.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
