5282709
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0957   -0.4887    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.3762   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -0.4301   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    0.8893   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.2385   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.6555    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.4645    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.5457   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    0.2466   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -1.0263   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.2185   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    1.4288   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    1.5424   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -2.1669   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.5532    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0470    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.2755    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    1.6009    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.1864    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.1784   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -0.0052    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282709

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
20
23
3
15
7
19
22
12
5
21
6
8
11
13
9
14
4
2
18
17
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
19 0.15
2 -0.57
20 0.15
21 0.5
5 0.14
7 -0.29
8 -0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 9 anion
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509B9500000014

>  <PUBCHEM_MMFF94_ENERGY>
11.7022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17894921745245194967
12897270 3 16271931544926867740
12932764 1 18343306946112010391
14325111 11 18408042905131671502
14390081 3 18412262817953243221
177051 138 13190344581972005817
18342897 137 10737285766182015057
18342897 55 15841546409884230012
20711985 344 15966546201543409863
21028194 46 18411141341957745410
21293036 1 16200144430438142951
230 275 18411417306691784452
23552423 10 14907358355140066246
305870 269 18261663784244576802
3248919 1 17458348532891565687

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.55
1.19
0.93
0.63
0.06
-0.05
1.79
-0.79
-0.15
0.07
-0.29
0.03
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
320.33

>  <PUBCHEM_SHAPE_VOLUME>
109.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
