99611
 OpenBabel05082101313D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9006   -1.1483    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    1.1793    0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -0.0335   -1.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -0.0065   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -0.0147   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    1.2050   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -1.2103   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.0102    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.2127    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.2027    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    0.0088    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.0094    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    2.1489   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -2.1600   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    2.1559    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -2.1400    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.0147    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -1.6657    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.3217   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
99611

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
7
13
11
2
9
12
10
15
6
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.68
3 -0.57
4 0.09
5 0.42
6 -0.15
7 -0.15
8 0.62
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001851B00000008

>  <PUBCHEM_MMFF94_ENERGY>
24.2364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.539

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343024432132749209
11031198 65 16200439078074457472
12932764 1 18410582781255035871
14325111 11 18411416194015725489
15219456 202 17846506919584860214
15775835 57 18408608041207609505
16945 1 18337966640153726303
17804303 29 18264490572799862586
20361792 2 16008741390662088838
20645464 45 18060422395726381047
20653085 51 16126988291588636185
20871998 184 18200878508069081727
21040471 1 18265627476549684429
22445834 79 18041835104208771546
23402539 116 18129926911286003869
23552423 10 17895198809069219379
2748010 2 18048895000331420879
29004967 10 16845580802837430927
3248919 1 17203331087310497561
369184 2 18411976966552473075
5084963 1 17822295634770495269

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.76
1.36
0.93
1.04
0.01
-0.28
0.02
1.13
-0.36
0.14
0.51
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.164

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
