443135
 OpenBabel05082101313D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.3023    1.2128    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.0310   -0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2938    0.0094   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -1.1810    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    1.2073   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -1.2085   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    1.1875    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -1.2283    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.0303    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.0826   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.1094   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -1.3072    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.0394    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    2.1708   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -2.1642   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    2.1200    0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.1761    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.0458    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    1.2400    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  6  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
443135

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.42
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0006C2FF00000003

>  <PUBCHEM_MMFF94_ENERGY>
22.9018

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266734864799315297
14325111 11 18410293588417435509
16945 1 18268433438502505895
18185500 45 18193277622471355855
19973954 147 18412547604386837704
21040471 1 18338524010570226677
23552423 10 18259989300902049446
2748010 2 18410293609749672007
29004967 10 18041284381995261721
369184 2 18411979165443879243
5084963 1 17894918377658493141

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.58
1.55
0.64
0.94
0.01
-0.01
-0.17
0.32
-0.04
0.06
0.03
-0.01
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.766

>  <PUBCHEM_SHAPE_VOLUME>
104.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
