13572
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.9985    1.0923    0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.0115   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.1194   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931    0.0457   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.1490   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -1.3405    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.1443    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.0893    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -1.2881    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.0095   -0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    1.0696   -1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -0.6765   -1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -0.8972    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.8499    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    1.0961   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -0.6471   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -1.5263    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -2.1779   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.3492    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    1.0784    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.1073    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    1.1409    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8833   -1.2077    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -1.8008   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -1.8576    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13572

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
8 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000350400000006

>  <PUBCHEM_MMFF94_ENERGY>
7.6637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.295

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340487858702026901
12897270 3 11314026880970427063
12932764 1 18335138674334465228
14325111 11 18410856563950652639
14390081 3 17489588952450178561
170605 34 17988080118740619384
177051 138 18334015007795155759
22169311 14 18340205202345474874
3248919 1 17603589659449634175

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.03
1.25
0.93
1.2
0.27
-0.1
0.32
1.43
-0.1
0.3
-0.21
-0.1
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.086

>  <PUBCHEM_SHAPE_VOLUME>
116.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
