96021
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.2443    1.4542   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    0.6531    0.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.9302   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.3283    0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7925    0.2278   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -0.5041   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -1.9339    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.6387   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721   -0.9534    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328    1.5276    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    1.7694    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.5514    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    0.0959   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024   -1.2955    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -0.2704   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -2.7129    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -1.4477    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -2.4743    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -2.1217   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -0.9354   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.4283   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -0.9789    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.8563    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -1.9191    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.7589    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    1.4543   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    2.3758   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    2.4903    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    2.2537   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
96021

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.56
2 -0.56
4 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001771500000002

>  <PUBCHEM_MMFF94_ENERGY>
44.3077

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18130510858775567286
12524768 44 18053948342529016317
15775835 57 18057329585444790481
16945 1 18339361997175674262
17990270 104 18199188386792678271
19973954 147 18410579491547704353
21040471 1 18339080518125574852
23211744 41 18411705425761401443
23552423 10 18261397723841947429
241688 4 18051991220305452130
2748010 2 18411138043217250836
29004967 10 18339930303026991355
5084963 1 18340774839578787403
68250623 7 18269272524830948310

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.13
2.12
0.97
1.32
0.05
0.13
0.86
-0.35
-0.21
-0.04
-0.12
-0.49
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.026

>  <PUBCHEM_SHAPE_VOLUME>
129

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
