13016
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7538   -0.5346    0.4351 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.3619   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.7573   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924    0.9502   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -1.3042    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.3201   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -0.9345    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    0.3777    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    1.2444    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -1.8110   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.1902   -1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.6935   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.3297    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170    2.3406   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -1.6682    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    0.6654    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    1.4721    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    1.7839   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    1.6006    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13016

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.14
3 0.37
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 2 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>
000032D800000005

>  <PUBCHEM_MMFF94_ENERGY>
22.0448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261398870450438027
12423570 1 8715960017949376117
12696612 119 18337389443725608544
12932764 1 18412550894384599006
16945 1 18338807718945768527
19973954 147 18271810086072233776
20645464 45 18343301444511936158
20653085 51 16486702350598816601
21040471 1 17972330511993611791
23211744 41 18270963440501539599
23552423 10 17678474153601078791
2748010 2 17755876212211998207
29004967 10 17560245716997536446
369184 2 18335132090028332899
5084963 1 17896329025365200222

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
3.96
1.49
0.9
1.57
0.17
-0.04
0.36
1.05
-0.08
0.06
0.2
-0.01
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
367.763

>  <PUBCHEM_SHAPE_VOLUME>
114.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
