2723602
 OpenBabel05082101313D

 18 17  0  0  1  0  0  0  0  0999 V2000
    2.1206    0.8827   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.3670   -0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7954    0.7753    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -0.3630    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.7098    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.7818   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.2365   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.7225    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    1.7377    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666   -1.1445   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.5485    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602   -1.8272    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -2.5402   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -1.8198   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.7453   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.0582    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.6994    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    1.5340    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723602

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
3
4
6
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00298F1200000007

>  <PUBCHEM_MMFF94_ENERGY>
5.0565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339928220046993503
20096714 4 18410856525438378232
21040471 1 18411698772719812392
23552449 1 18197216068821761880
23552449 11 17536868876062897675
5460574 1 9007049175888886313
5943 1 7900359291850965679

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.62
1.46
0.64
0.07
0.63
0.01
-1.11
-0.09
0.11
0.03
0.04
0.01
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.737

>  <PUBCHEM_SHAPE_VOLUME>
79.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
