65300
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.2251   -0.1492    1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.4601   -0.4937 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0050   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    1.0640    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -1.4758   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.3892   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.1004    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    2.5322    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.9821   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.5134   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.9639    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.5692   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.8389    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -1.5087   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    0.2776   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.2599   -2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.4271   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    2.6569    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    2.9284   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    3.1583    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    1.7176    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    0.0046    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.1929   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.5128   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -2.3374   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -3.5225   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.2746    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -2.9255    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -2.1260    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    0.7421   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    1.5184    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -0.2569    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    0.5449   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65300

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
12 0.3
2 -0.73
3 0.06
30 0.37
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 6 hydrophobe
3 4 8 9 hydrophobe
3 5 10 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000FF1400000004

>  <PUBCHEM_MMFF94_ENERGY>
39.6177

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408884061586396988
10702982 57 18198613513835891966
12138202 97 17984439682705943628
12326174 3 18337399218622671059
12423570 1 14367850243157994442
13024252 1 12256341370226002132
137420 1 9002289651897569070
14713566 1 17916865854131118554
14817 1 12525561404897163686
15557651 10 18115293583650913580
15775835 57 18337674225368012980
16945 1 17967525749080266412
20645477 70 18339072689112312111
20711985 344 17328600916690363676
21922407 69 17845383145687017547
23552449 11 18191300486064195595
5084963 1 17916026956539319704
528862 383 18337378358145803922
81228 2 17328858215169635953

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
3.21
2.48
1.3
2.33
0.74
-0.11
-1.52
0.17
-1.14
0.08
0.02
0.33
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.734

>  <PUBCHEM_SHAPE_VOLUME>
149.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
