31244
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7150   -0.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -0.3287   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.3091    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.2541   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    1.0148    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -1.3514    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -1.0698   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.5478    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    0.5295   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.8718    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.3846    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    1.6135    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    1.1305    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.1304   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.1273   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31244

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.57
3 0.08
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00007A0C00000002

>  <PUBCHEM_MMFF94_ENERGY>
32.4926

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295795835277925
10857977 72 18409160013403905273
11062470 55 17313104146299929461
12032990 46 18410864243357679959
12932764 1 15697706017783833317
14325111 11 18410856529580429664
14993402 34 18411136952295330381
15310529 11 16732972107480930176
16945 1 18410573976561529541
193761 8 17689999359042752837
21040471 1 18338799034374085889
21293036 1 18410293622597696044
23235685 24 18411695487038201896
23402655 69 18195509421598673549
23552423 10 18116713121907910876
2748010 2 18122626320932325596
29004967 10 18334863779390102729
369184 2 16298102090600105736
5084963 1 18343582927930881977
528886 8 18411695504218110202

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.98
1.31
0.6
0.26
0.07
0
-0.39
0
0.06
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.962

>  <PUBCHEM_SHAPE_VOLUME>
110.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
