6603885
  -OEChem-10171907153D

 17 17  0     1  0  0  0  0  0999 V2000
   -0.5027   -0.8421    0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.7751    0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.1938    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.5981   -0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -1.5397   -1.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811   -0.6035    1.0249 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -0.1767   -0.8312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2326   -0.1392   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    0.4983   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.1952    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    0.4284    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.3903   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048    1.1004   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.5162   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.9559   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.0102    1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    2.1617    0.7348 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 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603885

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
6
15
5
4
2
11
8
9
3
13
7
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.62
11 0.66
13 0.15
14 0.36
15 0.36
16 0.37
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 -0.39
7 0.47
8 -0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 2 3 11 anion
5 1 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0064C46D00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17604159215384542577
12897270 3 12967129458015730840
12932764 1 17894351081382836527
15310529 11 17346313765799174893
19973954 147 18271534087068244001
20645464 45 18259985989381887953
21040471 1 17313391084701926439
21293036 1 14117507766679261129
23552423 10 14619974594663102261
29004967 10 18272095980306372423
3248919 1 18273496767058194803
369184 2 18040427823998835249
5084963 1 17346607334992301974
8030462 33 16486984985211266299

> <PUBCHEM_SHAPE_MULTIPOLES>
192.94
4.34
1.16
1.05
1.55
0.11
-0.02
0.93
-0.58
-0.7
0.13
-0.19
-0.23
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.252

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$