9612397
  -OEChem-04242409043D

 17 17  0     0  0  0  0  0  0999 V2000
    4.5425   -0.1262    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -0.5940    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898   -0.2868    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    0.2698   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.3992   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.0038   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.0187   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    1.2549   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.1481   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.4201   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.1665    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    2.3981    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.9012   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.1448    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -2.1474   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.4517    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -0.9583    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  3  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 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9612397

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 0.3
11 0.48
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
17 0.4
2 -0.51
3 -0.56
4 0.09
5 -0.15
6 -0.15
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0092AC6D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.1739

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413110575941442679
11062470 55 12391514187077689555
11401426 45 18341325648013116629
12032990 46 18410016550178864907
13690532 89 18407759231142261226
14325111 11 18338517439428551712
14911166 2 18408317804882626343
14993402 34 18334295378906878949
16945 1 18410575093326892517
193761 8 17762055437194563139
20201158 50 18411984654327947326
21293036 1 18333168370887937412
23402539 116 18202274797514956373
23402655 69 18194945376539322613
23552423 10 18116151267208112276
2748010 2 18050004690551614279
53655031 270 18411139104342938481

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
6.49
1.22
0.59
1.69
0.19
0
-1.04
0.01
-0.11
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.104

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
