101010
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.7702   -1.4259    0.7480 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.8628    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -0.3211    0.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2147    1.1364    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.7397    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.5965   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.5349    0.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0107    0.1478    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.8136   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.0915   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -0.4603   -0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.8118    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.2719    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.7842    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -0.6793    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    2.6466    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    1.5489   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.9434    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -0.2291    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.1815    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.2568   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -0.4995   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -1.8789   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.9409   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.6283   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    0.5683   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
101010

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
22
9
18
13
24
15
25
30
7
12
23
27
26
21
5
28
20
10
4
31
14
6
11
19
29
17
1
8
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.56
3 0.23
6 0.28
7 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00018A9200000016

>  <PUBCHEM_MMFF94_ENERGY>
16.4067

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409157810091106613
12716758 59 18200036123005250362
12897270 3 18335140912202323730
12932764 1 18131632266325823570
13024252 1 18040722458829122523
14128692 85 18058727038832538025
15310529 11 16008742524364487771
15775835 57 18261117314012026800
16945 1 18334855043194514130
21293036 1 18114736135550474847
22802520 49 18198925637910463750
23235685 24 18187364320330659867
23552423 10 18044654204851725162
2748010 2 17903635533497971035
29004967 10 16056873628801289306
3248919 1 18040995133513016658
369184 2 14707212123306094224
449060 23 17846207921226257519
5084963 1 17676757691591318986
528716 315 18336275620965836310
8030462 33 18334853905286799290

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
4.56
1.46
1.13
2.39
0.2
-0.42
-0.18
-1.45
-0.62
0.26
0.03
-0.15
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
373.489

>  <PUBCHEM_SHAPE_VOLUME>
129.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
