84234
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6901    0.2904   -1.3436 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.5860    0.0757 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734    0.1137   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.1562   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917    1.2451   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2947    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    1.1066    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -0.1633    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4443    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -2.0540   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.2430   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -2.2835    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.9875    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -0.2711    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481    0.1502    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.3017    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.5001    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
84234

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.1
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.23
3 0.1
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 3 4 5 6 7 8 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>
0001490A00000004

>  <PUBCHEM_MMFF94_ENERGY>
12.5436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341620346930361533
12932764 1 17703798015428861470
15310529 11 16008754636040426271
16945 1 18338530685118112335
20645464 45 17918274246874480566
20653085 51 15338570331595964129
21040471 1 18193857958731901421
23552423 10 17608952097975495637
2748010 2 17903657193545429093
369184 2 17917987274075880454
5084963 1 18339938008193071686
528862 383 16733274555009703166

>  <PUBCHEM_SHAPE_MULTIPOLES>
192.91
4.18
1.33
1.22
1.65
0.06
-0.15
0.27
-1.22
-0.58
0.04
0.95
-0.17
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.06

>  <PUBCHEM_SHAPE_VOLUME>
122.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
