248474
  DSViewer          3D                             0

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.9298    0.0447    0.0960 O   0  0  0  0  0  0  0  0  0  1
    2.2673   -0.0940   -1.4439 O   0  0  0  0  0  0  0  0  0  2
    0.2485    0.0170    0.5494 C   0  0  0  0  0  0  0  0  0  3
    1.6933    0.0261    0.9197 C   0  0  0  0  0  0  0  0  0  4
   -2.4538   -0.0008   -0.1431 C   0  0  0  0  0  0  0  0  0  5
   -0.4250    1.2199    0.3363 C   0  0  0  0  0  0  0  0  0  6
   -0.4293   -1.1949    0.4161 C   0  0  0  0  0  0  0  0  0  7
   -1.7761    1.2110   -0.0099 C   0  0  0  0  0  0  0  0  0  8
   -1.7805   -1.2037    0.0698 C   0  0  0  0  0  0  0  0  0  9
   -3.8981   -0.0102   -0.5142 C   0  0  0  0  0  0  0  0  0 10
    2.6240   -0.0152   -0.2763 C   0  0  0  0  0  0  0  0  0 11
    1.9205   -0.8358    1.5586 H   0  0  0  0  0  0  0  0  0 12
    1.9214    0.9287    1.4996 H   0  0  0  0  0  0  0  0  0 13
    0.0924    2.1706    0.4346 H   0  0  0  0  0  0  0  0  0 14
    0.0845   -2.1390    0.5770 H   0  0  0  0  0  0  0  0  0 15
   -2.2892    2.1546   -0.1756 H   0  0  0  0  0  0  0  0  0 16
   -2.2971   -2.1543   -0.0334 H   0  0  0  0  0  0  0  0  0 17
   -4.4113   -0.8768   -0.0835 H   0  0  0  0  0  0  0  0  0 18
   -4.4086    0.8831   -0.1386 H   0  0  0  0  0  0  0  0  0 19
   -4.0060   -0.0443   -1.6029 H   0  0  0  0  0  0  0  0  0 20
    4.5318    0.0174   -0.6781 H   0  0  0  0  0  0  0  0  0 21
  1 11  1  0  0  0
  1 21  1  0  0  0
  2 11  2  0  0  0
  3  4  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  6  8  1  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 10 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
248474

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
3
5
4
8
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.5
3 -0.14
4 0.2
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0003CA9A00000001

> <PUBCHEM_MMFF94_ENERGY>
21.4572

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15841834451602133667
11206711 2 18337377263314414973
11769659 78 15410881986156105973
12032990 46 18341050826178364699
12897270 3 18411138034632337498
13024252 1 17603589638212148699
14911166 2 18410564103043587485
14993402 34 17966968322507373053
15310529 11 15051729785470732617
15775835 57 17167868586056127372
16945 1 18410005538077702097
20201158 50 17846501434927609806
20279233 1 17918276463109357830
20645476 183 17676486172349209811
20653085 51 16298676061101972678
21119208 17 17748825206982562686
21293036 1 18409163324950271325
23235685 24 18335132081802310699
23402539 116 18342446028686673428
23402655 69 18122600810035103949
23552423 10 18043528532583046977
23559900 14 18411978088277422288
2748010 2 18049430741508720923
29004967 10 16486975094065120626

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.6
1.16
0.91
1.28
0.01
-0.14
0.01
-1.29
-0.57
0.12
0.41
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.384

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
