528704
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.0216   -1.3381    0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1314    1.5317    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    0.1888   -0.8303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1014    1.4142   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.9473   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    0.4129   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    0.8726   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.5715    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.3403   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.7770    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -0.0121   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.2744   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    1.7373   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.4821   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.2223   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -2.6002   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -2.4324    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -3.0894   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    0.0038    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    1.7322    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259    0.8752    1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -2.2519    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  6  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528704

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
2 -0.57
22 0.45
3 0.14
4 0.06
5 -0.28
7 0.49
8 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
0008114000000004

>  <PUBCHEM_MMFF94_ENERGY>
10.9235

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11387460999242216765
137420 1 8053661964681085799
16945 1 18125162636818042949
18185500 45 17976251662299915143
21040471 1 18338519741209301717
23552423 10 18043804501786165758
241688 4 18189603007450941298
2748010 2 17760914152889160654
29004967 10 17975420118008306851
5084963 1 18057868191460131511

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.64
2
1
0.13
0.91
0.16
-0.64
0.78
-0.34
-0.12
0.39
-0.18
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.859

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
