66330
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.4813   -0.8616   -0.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274    1.6362    1.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -1.6193    1.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.4845    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.8367    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.2870   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387    1.3553    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -1.0461    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -0.7682   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.5528   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.7351   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    0.7071   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    1.7136   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -2.3180   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    2.3827    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.3930   -1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    0.9565   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553   -1.3257    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -1.1242   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.9395    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.5160    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    2.7400   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.5509   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66330

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 0.42
12 -0.29
13 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
20 0.15
21 0.45
22 0.15
23 0.15
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.63
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0001031A00000010

>  <PUBCHEM_MMFF94_ENERGY>
38.6273

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18410293631519907628
12491281 212 17987817240418328321
12897270 3 18060142046025866366
12932764 1 17823137834965733271
15775835 57 18260555502261791068
16945 1 18199749326442734129
18186145 218 18260268542474641358
20361792 2 13110965292860264818
20645476 183 18336539409610483767
20653085 51 18337405863010800990
20820808 20 18260544545578588273
22802520 49 17416424072814535054
23402539 116 18272922813551717630
23552423 10 18268427928191697727
23557571 272 17561080323985818594
23559900 14 17845647033421796114
25610 137 18264496246525214739
2748010 2 17116627199394807499
353137 74 18410292505996097145
5262128 65 17558583354718019796
59915604 170 18338800134028171026
63268167 104 18261681372230378484
7364860 26 18267018358664382106

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.17
1.8
0.97
0.85
0.26
0.15
0.93
-1.49
0.3
0.19
0.11
-0.09
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.524

>  <PUBCHEM_SHAPE_VOLUME>
142.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
