522877
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1689   -1.6636    0.0013 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    0.8453    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.3690    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -0.6750   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.5195   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    0.7570    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.5835   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.9724   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    2.0136    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.2734   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -1.2727    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    1.1977    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3359    0.3068   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    1.1969   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691   -1.5718    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -1.5810   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -0.1288   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    2.0737    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    2.0761   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    2.8867    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522877

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 0.2
4 0.18
5 -0.14
6 0.05
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <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>
0007FA7D00000003

>  <PUBCHEM_MMFF94_ENERGY>
4.5831

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342456993653900766
12932764 1 17488745730369131491
14325111 11 18338516447333193921
16945 1 18410575041803291111
193761 8 18050286169865840998
19973954 147 18337111262898961281
21040471 1 18122344837434323520
23402655 69 18195793082618688333
23552423 10 18335980973192702783
2748010 2 18265337381215044407
29004967 10 18409732820112306347
5084963 1 18201999932345285979

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.15
1.8
0.62
2.17
0.39
0
0.14
0
-0.94
0
-0.01
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.262

>  <PUBCHEM_SHAPE_VOLUME>
115

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
