8723
 OpenBabel05082101303D

 18 17  0  0  1  0  0  0  0  0999 V2000
   -2.4597    0.0293   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    0.0018   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2593    0.7058    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091    0.6901    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.4610    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.0340   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.0049   -1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.7393   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.7620    1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.7247   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.7122    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -1.5343    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -2.0097   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.9968   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.9194    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.1389   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.6755   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -0.7528    0.2994 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>
8723

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
5
2
6
7
8
3
13
10
12
16
4
14
9

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000022130000000B

>  <PUBCHEM_MMFF94_ENERGY>
5.4274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18261115187918656980
20096714 4 18411418423109046280
21040471 1 18408884053149339218
29004967 10 10591762112189922004
5460574 1 8286202747059187524
5943 1 12483167324516765262

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.05
1.15
0.66
0.18
0.43
-0.01
-0.46
0.34
-0.03
-0.12
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
201.82

>  <PUBCHEM_SHAPE_VOLUME>
79.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
