73818
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.1684    1.3613   -0.0589 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    0.0451    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.5315   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.2099    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -0.2525   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.3937   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.1577   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9254   -0.5096    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    0.8611    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -0.4077    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    1.1259    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -1.6139   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -0.1030   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.2339    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -1.2858    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.4376   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -0.1691   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    0.3687   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -2.2301   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.0224    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.5925    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73818

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
19 0.15
20 0.15
21 0.15
3 0.18
5 -0.14
7 -0.15
8 -0.15
9 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
5 1 5 7 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>
0001205A00000008

>  <PUBCHEM_MMFF94_ENERGY>
5.6186

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341041999672145577
11062470 55 15574711395889707759
12932764 1 17846770815244850718
14325111 11 18411135818687760066
14390081 3 18059850645173960801
15775835 57 18261394412253480696
190213 19 17967812751922382642
20645464 45 17846500318199131087
20711983 171 18409731720885469756
20871998 184 18200597015896736167
23235685 24 18271802389374710249
23552423 10 18044374069957343853
3248919 1 18114173138457973314
369184 2 16732697233990233801
75552 356 18408323302250847939

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
5.8
1.18
0.81
3.56
0.18
0.02
0.35
-0.17
-0.73
-0.05
0.43
0.02
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.731

>  <PUBCHEM_SHAPE_VOLUME>
117

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
