135
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.4588    0.0002   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    0.0014   -1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.0008    1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.0003    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -1.2082    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    1.2078    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.0001   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.2080    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    1.2081    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.0004    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -2.1554    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    2.1548    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -2.1558    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    2.1524    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -0.9201   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.0019   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
135

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.5
2 -0.65
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000008700000002

>  <PUBCHEM_MMFF94_ENERGY>
29.5922

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709451190632
10857977 72 17603589668213590265
14325111 11 18411138077640156160
15310529 11 16732980938076050600
16945 1 18410854365148865170
21040471 1 18194402414471710872
23235685 24 18411138047738785536
23402655 69 18194382430606555501
23552423 10 18045788879566501382
2748010 2 18122347049627233172
29004967 10 18261397727899486089
5084963 1 18340761658461312309
528886 8 18412823581705033467

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.18
1.23
0.79
0.22
0
-0.04
0
0
-0.43
0.01
0.55
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.177

>  <PUBCHEM_SHAPE_VOLUME>
106.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
