102968
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.4889   -0.9386    0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.1002   -0.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -0.3127    0.6719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7418    1.2083    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    1.6929   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.8735   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    1.0823   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.4100   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.3486   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.6319    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.5329    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    1.6829    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    2.7858   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    1.4274   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -1.9680   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -0.6618   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    1.5258    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    1.3064   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4574    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309    0.7015   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.9137   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102968

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
6 1 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0001923800000009

>  <PUBCHEM_MMFF94_ENERGY>
11.6448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18272086132136266839
16945 1 18268996564444214737
18185500 45 18341052998840810295
20653085 51 13912902886113654110
21040471 1 17687462785717733513
23552333 60 18342458178980316265
23552423 10 18408044013227907075
241688 4 18336548201065530368
2748010 2 17472711698077363788
29004967 10 18337110188861556457

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.31
1.55
0.82
1.36
0.44
-0.05
-1.04
0.78
-0.49
0.07
0.13
0.04
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
338.321

>  <PUBCHEM_SHAPE_VOLUME>
104.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
