10788
  -OEChem-04242418053D

 19 19  0     1  0  0  0  0  0999 V2000
    0.2672    1.8979    0.0279 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.7329   -0.2003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -0.0221   -0.3289 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6895   -0.8126    0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -1.0520    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.2352    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0064   -0.4090   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.4576   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -2.0281    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.0151   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.1606    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795    1.9947    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    1.1379    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -1.3445   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    0.3488   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -0.5429    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -2.4702    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -1.8742   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.7340   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10788

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
5
7
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.37
2 -0.38
3 -0.81
4 -0.66
5 0.57
6 0.5
7 0.27
8 0.58
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 cation
6 1 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002A2400000002

> <PUBCHEM_MMFF94_ENERGY>
28.7814

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411418431577609685
16945 1 18410855498862144697
18185500 45 18412543193402527773
19021347 11 18408884048954806534
193761 8 18050285869086170536
20201158 50 18335136531320007003
21040471 1 17689996056255399073
23235685 24 18335978769821706368
23402655 69 18267848542184366845
23552423 10 18191026707447339698
241688 4 18120936100988193448
2748010 2 18266177227673037701
29004967 10 18335144202031299601
5084963 1 18058735843584099208
66348 1 18410856607048090136

> <PUBCHEM_SHAPE_MULTIPOLES>
182.95
3.78
2.02
0.66
0.38
0.23
0
-0.01
-0.44
-0.62
0.13
0.01
-0.04
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
329.17

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$