6922
  -OEChem-10101916113D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0938    1.4888   -0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.3895    1.0837 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -0.3927   -1.0908 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.2322    0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    0.2082    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.9959    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    1.4201    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    0.2297    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -0.9881    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.4279    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2238    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.3698   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -1.9191    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    2.3713   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.2300    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -2.2636    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -3.0963    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6922

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.34
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.34
3 -0.34
4 -0.9
5 -0.14
6 0.1
7 -0.15
8 1.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 cation
1 4 donor
6 5 6 7 9 10 11 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>
00001B0A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.4901

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18269559510155253917
12897270 3 18410576154442407589
16945 1 18338517426575213893
18185500 45 17974567206148866895
20645464 45 18059847389836689896
20871998 184 17984426505493422383
21040471 1 18338517413516219205
23552423 10 18335143063738482415
23559900 14 18127984001695103262
241688 4 17185315340118033347
2748010 2 18338236076099885373
29004967 10 16343702135980131217
369184 2 18040427811145672889
5084963 1 18131638854583946961

> <PUBCHEM_SHAPE_MULTIPOLES>
199.57
3.35
1.77
0.73
0.11
0.35
0
-0.55
-0.01
-0.21
0
0.3
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.67

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$