78879
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.3389    0.8707    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -1.2803    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.4241   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4705    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.0320   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -1.5065   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.8450    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.1402    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3488   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748    1.4203   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.2262   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -0.4903    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    1.2159    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -1.7459   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -1.8803   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -2.0474    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.9108    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    0.5184    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.1696   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    0.6725   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820   -0.4656   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78879

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
17 0.15
18 0.15
2 -0.57
3 0.14
4 0.28
5 -0.28
6 0.14
7 -0.3
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <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>
0001341F00000005

>  <PUBCHEM_MMFF94_ENERGY>
11.1587

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187083983420101316
12932764 1 18409164415729728105
14325111 11 18409728465168208497
14390081 3 12035721016248756815
15310529 11 18040714736198375429
15775835 57 18334580130928000535
18342897 137 17418369207942482295
20201158 50 18060421287440449511
20711983 138 17203335459444981398
20711985 344 17201657548982653744
21028194 46 12324241659112060456
23552423 10 18264766730590905213
29004967 10 17346596391478948304
3248919 1 17603861225920955849
369184 2 12607401096474122277
528716 315 18114752636730430079

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.65
1.22
0.84
0.42
0.42
0.04
0.21
0.93
-0.53
-0.06
0.33
-0.04
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.422

>  <PUBCHEM_SHAPE_VOLUME>
110.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
