529438
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -2.2494    0.2362    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.4914   -0.7909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4656   -1.0289   -0.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9725    0.9923   -0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9310   -1.3354    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0731    0.0542    0.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6801    1.0964   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -1.1972    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -0.0820    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.6811   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.6765   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.4932   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    2.4783    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.2379    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -0.4547   -1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.6080   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -1.6455   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -2.0998    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.2116    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    1.8662   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    1.5754    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.0894    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -2.1936    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.4510   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.5726   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -1.9419    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -2.5609   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417   -0.8704   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9082   -0.0937   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    2.7194    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    3.0908   -0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    2.7916    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    0.5078    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -0.6248    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.0786    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -1.3392   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.6754   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.3649   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.1324    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 39  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 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529438

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
7
6
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
39 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 7 8 9 rings
8 2 3 4 5 6 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0008141E00000005

>  <PUBCHEM_MMFF94_ENERGY>
101.7442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272088309494723443
11206711 2 18334014977661495124
12138202 97 17895745210655918519
12423570 1 14657394776513074441
12491281 212 18190177884592100413
12932764 1 18271534083015623018
13024252 1 17240202127579769895
13581323 91 12107787389031065063
14943859 89 12901540243781676783
15309172 13 18411146822257082266
15310529 11 15123790682375492578
15775835 57 18409731720610981074
16945 1 18408326574973722962
19010151 120 18340200907636758547
19422 9 13182742580173646886
19868273 325 18409172120779796444
200 152 18337941363712280135
20201158 50 18334004012652354951
20510252 161 18342452629961840560
20525323 117 18410571760363738104
21296965 67 18339922739969410711
21501502 16 18193555558606121582
21524375 3 17469602914844171165
22802520 49 17986962847206744966
2334 1 17975981182518492998
23402539 116 18339341016671721501
23419403 2 17483641827452693257
23559900 14 18339631270957152160
2748010 2 18120936363002134902
296302 2 18059001895185439904
353137 74 18190726558327340101
369184 2 18412259523634173387
5084963 1 18059858354867045398
528886 8 18337658759628474023
57812782 119 18201711869036358286
8030462 33 18187367584595572982
81228 2 18410580543635551809

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.09
1.74
1.24
2.81
0.55
0.16
-0.75
-0.18
-0.81
0.06
-0.02
0.04
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
638.326

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
