79148
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5288   -0.5262    0.4333 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308    0.5197    0.4373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.6675   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.6581   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    0.8164    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -0.8194    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.5300   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882    0.7156   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887   -1.5184   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -0.7012   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498    0.8320    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    1.7644    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.8495    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -1.7656    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -0.1100    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    1.4762    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79148

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
15 0.18
16 0.18
2 -0.41
5 0.23
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0001352C0000000C

>  <PUBCHEM_MMFF94_ENERGY>
6.3809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334852857045695409
11062470 55 15719388451539727543
12932741 1 18266741281369620852
139733 1 14620505688643531143
15310529 11 8574126376504070977
16714656 1 12463575075397738283
20096714 4 17632002079541403928
20211469 26 17968085430553078122
20651381 22 18410855503077834866
20653085 51 12031508838531624323
21040471 1 12823008677828989719
23552449 11 16515692194398952093
24536 1 17843112615272871961
29004967 10 17458067075052253313

>  <PUBCHEM_SHAPE_MULTIPOLES>
131.18
3.61
1.09
0.97
0.01
0
-0.12
-0.01
1.15
0
0
0
0
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.268

>  <PUBCHEM_SHAPE_VOLUME>
92.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
