9639
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.2015   -0.5527    2.0460 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.7276    0.9522 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.7322    0.9434 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    0.5629    2.0433 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.8684   -1.4089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -1.8801   -0.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    1.8795   -0.1406 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    0.8613   -1.4130 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.5751   -0.7239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666    0.1671   -1.5047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    0.5990    0.6314 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -0.1746   -1.5039 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -0.5956    0.6343 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.5787   -0.7163 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.5840    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    0.5883    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -0.7290   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.7276   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    0.4133   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -0.4156   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9639

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 0.68
16 0.68
17 0.68
18 0.68
19 1.02
2 -0.34
20 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
000025A700000002

>  <PUBCHEM_MMFF94_ENERGY>
11.2288

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18337958883063299905
10863032 1 18340204210250272964
11132069 177 12973901332961850949
12423570 1 12579855645664523067
12491281 212 18260839150275675509
12654903 92 18333731333821453293
12808571 1 15719683069042498100
13024252 1 17677067805293869251
13299463 15 17984707984680320790
144361 1 18338516330983981129
15557651 10 15719393927559707078
15775835 57 18342184379210338293
16945 1 18410573937906811006
18186145 218 18408044021854888532
21501502 16 18338517572234804383
22802520 49 18334300893697705889
23419403 2 14035034829392578992
23559900 14 18413103958188182546
25 1 17968383342321930198
2748010 2 18266459999666438162
296302 2 17346308311079906864
430814 3 15502374521481999052
5084963 1 18340487862923180107
528886 8 18040714749209968710
549884 4 18334571343446005493

>  <PUBCHEM_SHAPE_MULTIPOLES>
309.76
4.27
1.56
1.55
0
0
0.33
0
-1.33
0
0.03
0
0
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
668.018

>  <PUBCHEM_SHAPE_VOLUME>
168.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
