18000835
 OpenBabel05082101323D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.0967    1.0213   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.2855    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.0109    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -0.5363   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -0.2251    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.2753   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.4228   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270   -1.0647   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.9319    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.4721    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.0853    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -1.6146   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.0631   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.1977    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -1.2990    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.1134   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    0.4043   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.4678   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.1398   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    1.8616    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  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
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18000835

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
10
3
5
12
2
11
6
13
4
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
19 0.15
2 -0.57
20 0.15
4 0.18
6 -0.04
8 0.08
9 0.33

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 6 8 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
0112ABC300000007

>  <PUBCHEM_MMFF94_ENERGY>
1.4984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341603858635353907
11062470 55 15213014951283820503
12932764 1 17846771914772289750
14325111 11 18411417302317728306
14390081 3 18060413599454010928
20645464 45 17704070689864569007
20871998 184 18200598128230033767
3248919 1 18187075157436582714
369184 2 16732978708919471691

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
5.61
1
0.79
2.81
0.04
0.02
0.56
-0.23
-0.51
-0.04
0.48
0
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
343.116

>  <PUBCHEM_SHAPE_VOLUME>
107

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
