70339896
  -OEChem-04172421443D

 17 17  0     0  0  0  0  0  0999 V2000
   -3.4577    0.5541   -0.3214 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -0.4548    0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.3216   -0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051    0.1246   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -0.2649    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -1.1671   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    1.2214    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.3619    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0269    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.0300   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.2324    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.3704   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    1.9071    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -0.4734   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.2578   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    1.4404    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -0.1863    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70339896

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.09
10 0.15
11 0.15
12 0.15
13 0.15
14 0.4
15 0.4
16 0.1
17 0.1
2 -0.18
3 -0.9
4 0.1
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 cation
1 3 donor
6 4 5 6 7 8 9 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>
04314D3800000002

> <PUBCHEM_MMFF94_ENERGY>
36.3137

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408602556608264189
12897270 3 18412263921796742085
14325111 11 18410011065426389669
16945 1 18341619221548703256
193761 8 17690562979185106680
21040471 1 18267021841576351898
21293036 1 18413389851668148621
23235685 24 18410006650094553324
23402655 69 18268697343570135229
23552423 10 18119254964979038950
2748010 2 18052260883990294740
29004967 10 18335427867283030195
5084963 1 18270965777063845427
528886 8 18411695491480855899

> <PUBCHEM_SHAPE_MULTIPOLES>
178.21
4.37
1.35
0.63
2.12
0.12
-0.01
-0.78
-0.49
-0.22
0.02
0.08
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.652

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$