7405
 OpenBabel05082101303D

 16 16  0  0  1  0  0  0  0  0999 V2000
   -2.6338    0.9670   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608    0.3337    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.5229   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    0.6108    0.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -0.3647    0.7360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1564   -1.5803    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271   -1.0011   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181    0.3026    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.2090   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -0.5622    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -2.2039    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.2076   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.6607   -0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.7919   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.4588    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.7078   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7405

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.37
16 0.5
2 -0.65
3 -0.57
4 -0.73
5 0.36
7 0.06
8 0.57
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 9 anion
5 4 5 6 7 8 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>
3

>  <PUBCHEM_CONFORMER_ID>
00001CED00000002

>  <PUBCHEM_MMFF94_ENERGY>
16.0189

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17684899467747094859
12716758 59 18202845461150708066
12897270 3 15985103020088355456
137420 1 9867232559899195747
20653085 51 18261971707550631988
21040471 1 18411700967522057667
29004967 10 15936680493799409848
369184 2 18201155550470302530
5084963 1 17023458775913585983

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.63
2.99
1.2
0.95
0.45
0.41
0.15
-1.01
0.15
-0.45
0
0.23
-0.05
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
332.076

>  <PUBCHEM_SHAPE_VOLUME>
95.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
