71430727
 OpenBabel05082101323D

 28 28  0  0  1  0  0  0  0  0999 V2000
   -2.1917   -1.1910   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.0018    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.0886   -0.9408 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9832    1.5792   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -0.7427   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.9096    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    0.9041    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -0.2886   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102   -0.3386    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    1.3402    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -1.7732    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    0.5142    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.0781   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.8469   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    2.2168   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -1.8115   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -0.6490   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    2.8746   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    2.0917    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    1.4940    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    0.6156    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    2.2832    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.9439    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628   -2.0674   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.4380    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    0.1452    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    1.5810    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -1.6131    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  6  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71430727

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.14
11 0.14
12 -0.3
2 -0.4
26 0.15
27 0.15
28 0.4
3 0.14
5 0.14
6 0.14
7 -0.28
8 -0.06
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0441F2470000000B

>  <PUBCHEM_MMFF94_ENERGY>
24.1819

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18263666067932869635
12423570 1 11411461817710891948
13024252 1 13625519017998484228
13571099 52 15840127897844594712
15001771 113 18260834816590415658
15076042 46 18198340646063300216
16945 1 17699561446708226436
20511035 2 18201721730012387636
20653085 51 13828972787172932104
20653091 64 18042689579467734284
21040471 1 18057060016165104989
21922407 69 18187659053676383700
23388829 49 17984964149414782388
23552423 10 18190471638874983861
2748010 2 18202006524977751749
369184 2 18199170824365384644
5084963 1 18197494017630407012
528862 383 17612856506689117896
54338 74 18263067873293324341
598444 67 17546729248954026374

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.46
2.04
1.21
0.08
0.31
0
0.76
-1.29
-0.52
-0.17
0.26
-0.1
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.453

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
