228306
  -OEChem-05201307473D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.0583   -2.1476    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.1548    0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6072    1.2784    0.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4669    1.0866   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    0.2900   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.2922   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.2138    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -1.4119   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.3995    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.8112   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    1.6674   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.1974    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    2.2550    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2451    1.8581   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    1.2293   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.1807   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.3871   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.3934   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.3735   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.4585   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    2.1877    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    1.6602    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.4669    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -0.8137    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.6681   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370   -1.8035   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.9344    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    1.6900   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    2.4503   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228306

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
6
7
9
3
8
1
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.45
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 5 10 11 hydrophobe
6 2 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00037BD200000002

> <PUBCHEM_MMFF94_ENERGY>
18.1861

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8749615768090978713
12897270 3 18408044035082487151
14817 1 12132056496979729288
161256 15 18343301496272985893
16945 1 18189638174759316038
18185500 45 17686909314793986287
20820808 20 17971209044213775028
21040471 1 18262796392578884865
21922407 69 14201684216311611277
21930827 45 18119535576593288411
23211744 25 18409456868632252327
23211744 41 17913182515768875633
23552423 10 18261956241557846549
241688 4 18411989035284299073
2748010 2 18411976983774813157
29004967 10 17418097576788103774
5084963 1 18410579517190758269
528886 8 17968951772606330588
54338 74 16110324514001009824

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.97
2.03
1.24
1.55
0.23
0.23
-0.42
-0.75
-0.08
0.41
-0.59
-0.09
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.543

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$