78126
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7536   -0.7728   -1.2032 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    1.0059    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    0.4683    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -0.0266    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    1.2943   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -0.8605    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.7917   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -1.3633    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -0.5371   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.8301   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    1.4367    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    0.4874    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -0.8148    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    2.3320   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -1.5311    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.4351   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -2.3959    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188   -0.9281   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.5906   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78126

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.18
2 0.14
3 -0.14
4 0.23
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 5 6 7 8 9 rings

>  <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>
0001312E00000004

>  <PUBCHEM_MMFF94_ENERGY>
21.9102

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17908418404873461139
12524768 44 18266455597325115713
12716758 59 18337673001402462830
12897270 3 18408041814405111710
15310529 11 16343697759498198961
16714656 1 18259981578592958217
16945 1 18334572425856722913
20201158 50 18273215274975702030
20645464 45 18341879827464069208
20645476 183 17240486905075549642
20711985 344 17841727205421984088
21040471 1 18116417181449880721
23552423 10 18041558151932512106
2748010 2 18118115012176249385
29004967 10 17561361807404679952
369184 2 15195565697361057050
5084963 1 18409445903480538425

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
4.04
1.4
0.97
1.65
0.01
0.15
0.67
0.94
-0.29
-0.01
0.44
0.1
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
371.667

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
