60995
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.4549    1.3973    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -0.3594   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -0.7639   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -0.0092    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.4254   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.6199   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -1.1676    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    0.9324   -0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -0.8552    0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    0.1948    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    2.1825    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -1.7462   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -0.5434   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.8496   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.2657    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.1999   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -1.9853    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    1.7499   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -1.4291    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.4381    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    1.9078    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    2.0705    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    3.2321    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -2.1364    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -2.3106   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.8752   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
60995

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
1
4
12
6
8
16
11
3
10
9
14
5
7
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 -0.15
11 0.28
12 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.56
20 0.15
3 0.14
4 0.56
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EE4300000001

>  <PUBCHEM_MMFF94_ENERGY>
34.6944

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16950280732730681214
10857977 72 17917712443798679119
11031198 65 13758081852133773058
12251169 10 18263083210489728049
12932764 1 17677338194986297878
13380536 127 18342740710592750071
13764800 53 17489036942047505625
13839132 238 17916873387234925316
14144814 61 18187363216429171050
15375462 189 18118129293222609899
15775835 57 18338806619439785864
16945 1 18131061675493648902
17844478 74 15841562889457590547
19422 9 18335423439683613126
200 152 18261943146123823087
20559304 39 18410009957556864420
20653091 64 18113897152570519850
22445834 79 18115304475508537258
22802520 49 16342318856121870112
23402539 116 18200866378685506839
23557571 272 17775289347977544561
2748010 2 16820798622390749052
3248919 1 18341043021594975542
5084963 1 18040146331815810286

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.73
1.78
0.97
0.72
0.56
-0.01
-0.48
-0.62
1.54
-0.36
-0.34
0.08
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.612

>  <PUBCHEM_SHAPE_VOLUME>
139

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
