5365909
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.0429   -0.6319   -1.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717   -0.6015    1.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2965   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -0.2744    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    0.4118    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.7994    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929    1.9091   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -0.3103    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.8637   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    0.9776    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -1.3613    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.4907   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.3778    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.3621   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    2.4069   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    2.2737    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    2.2194   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -1.1135   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365909

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.15
18 0.5
2 -0.57
3 0.14
4 -0.29
5 -0.12
7 0.14
8 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051E09500000006

>  <PUBCHEM_MMFF94_ENERGY>
13.1833

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271232863778730297
12897270 3 13406792216402271219
12932764 1 18040715905062547511
14390081 3 11169908403392890007
20653091 64 18337113470295990857
21040471 1 17401768519304014216
23552423 10 17751926808867484298
23552449 11 18338228370807289041
29004967 10 18272649034681459091
3248919 1 17988644138167141215

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.08
1.29
0.84
2.91
0.76
0.04
-1.59
-0.04
-0.26
0.01
-0.5
-0.17
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.163

>  <PUBCHEM_SHAPE_VOLUME>
96.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
