18698
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.1378   -0.2784   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932   -2.3278   -0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.1386   -0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5562    1.5952   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    1.4766    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.8270    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    1.0205   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.5856    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.4949   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151   -1.1398   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.2314    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.6268   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    1.4071   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.6732   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    1.0723    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    2.5661    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    0.8006    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.3733    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    1.5169   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.3240    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.2495    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -0.6465    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -0.7394   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -0.8719   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.9912    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931   -1.0244    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -2.3114    0.8475 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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18698

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
38
15
39
5
33
26
19
37
12
36
9
3
34
2
40
31
35
17
25
11
18
27
16
21
10
22
8
23
4
32
14
7
13
6
30
28
20
24

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 1 3 4 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000490A00000026

>  <PUBCHEM_MMFF94_ENERGY>
25.4527

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14719589682261362453
13024252 1 16153423935048191425
14251711 518 18334853918203440842
15076042 46 18267306421967664896
15310529 11 17313675832512340356
15775835 57 18410023129931638496
16945 1 18198351842848004884
18185500 45 17835240429850973903
20645464 45 18060132120609613792
20653085 51 13542470851436357784
23552423 10 18117841224937992524
241688 4 18050566545161839720
2748010 2 18193276299737570764
369184 2 18411975849608002304
5084963 1 17703505480779390493
66348 1 18049722124685112346

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.15
2.04
1.02
1.09
0.49
-0.09
-0.18
-0.65
-0.28
0.2
-0.12
0.15
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.829

>  <PUBCHEM_SHAPE_VOLUME>
127.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
