12779
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.9875    0.8427    0.3631 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457    0.0107    0.6398 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -0.3047    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.6366    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087    1.0257    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -1.3246    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    1.3362   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.0142   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    0.3162   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2514   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.1688    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.2834   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    1.8844    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618   -2.3642    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    2.3716   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -1.8084   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.5578   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -0.9389   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.6935   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.6988   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  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  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12779

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
11
13
5
4
7
9
2
12
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.23
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.23
3 -0.14
4 0.37
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 3 5 6 7 8 9 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>
000031EB00000008

>  <PUBCHEM_MMFF94_ENERGY>
20.949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18261117374399752474
11062470 55 12829483740385789120
12032990 46 18341615961636994035
12932764 1 17603852417111999128
13024252 1 17385721405121293235
14144814 61 18334569131854144962
14325111 11 18410288129656401272
14993402 34 17603584149080414166
15775835 57 18114461162985425792
18186145 218 18202002123110948984
190213 19 16950562186269426536
1986462 14 18412263930492191246
20201158 50 18131352999020273238
20279233 1 17989485230265967994
20645464 45 18131072632160838719
20645477 70 16988565676365555478
23402539 116 18271794736212318661
23552423 10 18042961158850247033
3248919 1 13254799087632477360
369184 2 15213290928997804369
528716 315 18333453157274013618
57812782 119 18131627898496960200
6333449 129 18412820292034280683

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.49
7.26
1.32
0.83
6.85
0.05
-0.08
-0.27
-1.23
-0.83
0.01
0.71
-0.02
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.681

>  <PUBCHEM_SHAPE_VOLUME>
134.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
