7151
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.0631    0.7753    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -1.5173   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -1.0124    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.1353   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    1.1630   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -1.1791    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.3892   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    1.3750   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    0.2637    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.6562    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    2.0354   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -2.2166    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    2.3781   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.3750    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.1314    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.1317   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157    1.6629    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7151

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 -0.62
4 0.09
5 -0.15
6 0.16
7 0.63
8 -0.15
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 3 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001BEF00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.8517

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339641255938522367
13380535 76 18411134744935685391
14325111 11 18410855507415116993
14390081 3 18342173405569033337
16945 1 18410573942365412420
19973954 147 18337675329232643169
21040471 1 18194402418982949472
23402655 69 18342165636516689629
23552423 10 18261674877949689534
2748010 2 18338801233402622822
29004967 10 18408325497116234426
5084963 1 18128543866901448434
528886 8 18411132545864586904

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.57
1.47
0.59
2.36
0.1
0
-0.73
0
-0.2
0
-0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.06

>  <PUBCHEM_SHAPE_VOLUME>
108.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
