13233
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -0.0011    1.9629    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.6970    1.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -0.6955   -1.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.8497    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    0.8514   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0245    0.6352   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.6224    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    1.6254   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.6374    1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.5683   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -2.5674    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    0.2133   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -0.0256   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    1.5836   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.5803    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    1.0578    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.8421    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    1.8448   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5836   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.0619   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.0224    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    1.5861    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2146    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -3.2397   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -3.2132   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -2.0148   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -3.2396    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.2113    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.0132    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13233

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.46
3 -0.46
4 0.46
5 0.46
6 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 7 8 hydrophobe
3 5 9 10 hydrophobe
3 6 11 12 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000033B100000003

>  <PUBCHEM_MMFF94_ENERGY>
49.7277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18335992947571898204
100427 49 17472413249331636753
10980938 120 18125731093252392961
11129358 1 8841396663753491159
12423570 1 9796841409124912373
12524768 44 16611374621231335901
14817 1 11038844555366148007
15881359 60 17981318207807376511
16945 1 17617884375641409156
18185500 45 16823064711518332341
20511035 2 18265331720363778459
20645476 183 17605582004895217508
20711985 344 17907303495877625506
21922407 69 15286501991941989476
22802520 49 17983608413434712548
23235685 24 18410584984563248357
23419403 2 16612312770801027959
23552423 10 18194690263211966109
241688 4 16966331093839820512
2748010 2 18338818752568987405
430814 3 18339373997346032221
5084963 1 18128264565209928922
528862 383 18193286182541649833
54338 74 17760074520799646010
66348 1 18266466394878016643
81228 2 17906174301604311968

>  <PUBCHEM_SHAPE_MULTIPOLES>
258.5
3.01
2.96
1.38
0
1.63
0
-1.91
0
0
0
0
0.15
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
460.014

>  <PUBCHEM_SHAPE_VOLUME>
170.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
