114535
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    0.1138   -1.8158   -0.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.9393    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.5426   -0.5981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2238    1.7089   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645    1.3109    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    0.6188    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -0.6404   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.1721    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -0.6136    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.4818   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.8593   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    2.6540   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    1.7833    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188    1.5313    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.7277    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    1.5077    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -1.4991    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -0.8256   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622   -0.4501    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114535

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.06
7 0.51
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
21

>  <PUBCHEM_CONFORMER_ID>
0001BF6700000002

>  <PUBCHEM_MMFF94_ENERGY>
9.1054

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409441518371540512
12423570 1 10903796721857136476
13024252 1 14996559517520083824
16945 1 18266466390593826245
18185500 45 17833829747990159348
20645464 45 17845918677043805954
20653085 51 12894790410686737242
21040471 1 17977397035641452685
23552423 10 18040721346511746502
29004967 10 17314221340334625248
369184 2 16988263331668012432
5084963 1 18409448068270532800

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.86
1.66
0.82
1.2
0.01
-0.02
-0.5
0.92
-0.39
-0.22
0.06
0.03
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.046

>  <PUBCHEM_SHAPE_VOLUME>
103.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
