104307
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2241   -1.4120    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.2812    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.6130    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    1.1896    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.4541    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.2797   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    0.1313    0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    0.6457   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.8347   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -0.5810    1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.9505   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -1.6907    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    1.4863   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    1.8367    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    1.2256    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.5214    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.7980   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -0.7303   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.6787   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.2173    0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196    1.2118    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -0.0497    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.8884   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.8719   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -1.4045   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104307

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
25 0.06
8 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001977300000008

>  <PUBCHEM_MMFF94_ENERGY>
19.3321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13829846971778444685
12932741 1 17458054984914526447
12932764 1 18059860596829736241
15310529 11 17312825982642874702
20201158 50 18259981578556184418
20651381 32 18260823783104061093
20653091 64 18058444472928755640
22802520 49 17459178603993353173
23552333 60 18343313560720219040
23552423 10 18268152139688175509
23552449 11 18060126678532680448
29004967 10 18261115217888605928
3248919 1 17676481782950317589
5084963 1 17022629649725560163

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.35
1.36
1.06
1.06
0.15
0.21
-0.66
-0.05
-0.82
-0.14
0.55
-0.13
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
324.739

>  <PUBCHEM_SHAPE_VOLUME>
114.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
