176983
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.0470    1.2185   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.2908   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -0.0681   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -0.0479    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -1.1687    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.1788    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -0.0635   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -0.0404    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    1.1645    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -1.1063   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.3367   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    2.0978    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    1.8202    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.9005   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -2.1034    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -2.1419    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5828    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    0.3611   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546   -1.0451    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.4520    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.9959    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    2.0056   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.0912   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.9937   -0.8791 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
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
176983

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.14
10 -0.3
15 0.15
16 0.15
2 0.14
23 0.15
24 0.15
3 -0.14
4 -0.28
5 -0.15
6 -0.15
7 -0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
0002B35700000002

>  <PUBCHEM_MMFF94_ENERGY>
18.3472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894912936167031196
12032990 46 18408891745578541898
12897270 3 18409442613662177255
12932764 1 17822005385107098559
14128692 85 18270960262320627527
14325111 11 18411701001939779248
14993402 34 18409445916465680278
15775835 57 18411424977218648977
16945 1 18260267451463147174
19026448 4 16845855689587465134
193761 8 17543627531052103754
20201158 50 18260545627857761658
21040471 1 18264210386186317876
23235685 24 18335136492670459144
23402655 69 18266159653479577613
23552423 10 18334576871221694783
2748010 2 17974293427980455982
29004967 10 17749114365518635313
5084963 1 18262231222301425397
528886 8 18409726240259098307
63268167 104 18336827489850931913

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.95
1.47
0.7
0.7
0.09
0
-0.07
0.12
-0.3
0
-0.14
0.03
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
413.32

>  <PUBCHEM_SHAPE_VOLUME>
119.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
