7409
 OpenBabel05082101303D

 19 19  0  0  1  0  0  0  0  0999 V2000
    2.3456   -0.9274    0.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.2949    0.2712 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2889    0.1375    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    0.6889   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    1.2314    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -1.1034   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325    1.0846    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.2502   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.1562   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    1.0545    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    1.6376   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -0.0811   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.7841   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    2.2038    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -1.9686   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.9363    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -2.2155   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.2704   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194   -1.1524    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7409

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 0.42
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001CF100000001

>  <PUBCHEM_MMFF94_ENERGY>
22.0438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339930423391720244
15310529 11 17676489462299023837
16714656 1 18343026613807343517
16945 1 18201719552738106001
18185500 45 18335978769858434762
20645464 45 17346306116267294034
21040471 1 18199469870195708617
23552423 10 18334294227935167514
2748010 2 17910383223878808223
29004967 10 16008748013269433772
369184 2 18201146711248168347
5084963 1 18187639167872217313

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.59
1.37
0.82
0.92
0.04
0.08
-0.05
0.34
-0.39
-0.04
0.4
-0.01
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.826

>  <PUBCHEM_SHAPE_VOLUME>
104.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
