34591
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6718   -1.2242   -0.2681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    1.1728    0.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    0.0742   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -0.0062   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.2908    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.2049    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -0.0238   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.1538   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -1.2050    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -0.0277    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.1531   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -0.9045   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    0.8419   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.2070    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    2.2120    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.3966    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739   -1.2148    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.2929    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -2.0946    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.1226   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.1693    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -0.0132    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  2 10  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 11  1  0  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 14  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  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
34591

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
20 0.15
21 0.15
22 0.15
4 0.14
7 0.17
8 0.16
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000871F00000002

>  <PUBCHEM_MMFF94_ENERGY>
21.9229

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18338803428326115833
12423570 1 8997393269047405510
12932764 1 18411423920529931239
15310529 11 11169914982918563322
15775835 57 18409455764772812552
16945 1 18411140229392267855
19973954 147 18131357401135093264
20645464 45 18059857268240339014
20653085 51 10951784013524550535
21040471 1 18265349308534281005
23552423 10 18042132105449753599
29004967 10 14923945677877621436
369184 2 18411976970763050727
5084963 1 17968382242757587436

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.98
1.45
0.95
0.21
0.02
0.09
0.11
-1.05
0.01
-0.23
0.34
-0.03
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.474

>  <PUBCHEM_SHAPE_VOLUME>
114.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
