978
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6872    0.0010   -1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -0.0004    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    0.0001   -0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.0002    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0001   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.2082    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.2079    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955   -1.2080    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2081    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.0003    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -2.1553    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    2.1549    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -2.1559    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    2.1561    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    0.8756   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094   -0.8754   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.0014   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
978

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
17 0.5
2 -0.57
3 -0.9
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 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>
2

>  <PUBCHEM_CONFORMER_ID>
000003D200000002

>  <PUBCHEM_MMFF94_ENERGY>
40.4286

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709461740136
10857977 72 17603871143179751417
14325111 11 18410856598394838976
15310529 11 16732980933786358056
16945 1 18410572890177429266
17844478 74 17895204302564350113
20201158 50 18259983756067634795
21040471 1 18194683889448428024
23235685 24 18411138047744060288
23402655 69 18194382430601274253
23552423 10 18046070358848728838
2748010 2 18122347053927488212
29004967 10 18261397727899486089
5084963 1 18341043129137787413
528886 8 18412823581699758715

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.25
1.22
0.79
0.1
0
-0.04
0
0
-0.42
0.01
0.54
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.748

>  <PUBCHEM_SHAPE_VOLUME>
106.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
