10550
 OpenBabel05082101303D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.7290   -1.0030    0.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.1673    0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4715    1.3029    0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9378    1.6149    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748    0.7725   -0.4765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3554   -0.9294    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -0.7281   -0.0738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5285   -0.3191   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    1.0337   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.1177   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -1.7942   -0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    1.5253    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.9366    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    2.2000    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    1.2542   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.9670    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -0.7405    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.3753   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.2523   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    0.2083   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    1.1426   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    1.9578   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.5883    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.5667   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    0.9369    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -2.4729    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -2.0730   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -2.0560   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3767    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  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  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10550

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.09
6 0.09
7 0.28
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0000293600000020

>  <PUBCHEM_MMFF94_ENERGY>
102.3036

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16686262362462640484
12423570 1 12580090923772739193
13024252 1 13696172703143948308
16945 1 18341341070940061179
20653085 51 16952264105599127900
21040471 1 17389912618565536045
21061003 4 18202567284856346778
23552423 10 18193009122886472762
2748010 2 18269540792719783792
29004967 10 18131914849277385570
369184 2 17676493800426878992
5084963 1 18113334219612429264
528886 8 18059569157396750834
68250623 7 17485100600025196401

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.92
1.67
1.29
0.83
0.02
0.49
0.69
0.14
0.02
-0.08
-0.37
-0.24
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
455.678

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
