121501
  -OEChem-04182402583D

 23 23  0     1  0  0  0  0  0999 V2000
    3.0122   -1.6092   -0.4410 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.7942    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.4052   -0.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4935   -0.3141    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    0.0407    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.9168   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   -0.9703    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980    1.3755    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.6411   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    1.7047    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    0.6964   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -1.1735   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.2709    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663    0.4211    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425    1.1787   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    1.7405   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429    0.8490   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -2.0151    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    2.1701    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -1.6999    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -0.9167   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    2.7460    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.9524   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121501

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
20
9
14
17
16
6
1
5
21
15
18
13
4
11
2
12
8
19
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.19
10 -0.15
11 -0.15
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001DA9D00000003

> <PUBCHEM_MMFF94_ENERGY>
14.9942

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18334007311456107701
12932764 1 17822006493530453499
14128692 85 18202566155100632034
15310529 11 18342172306347393621
15477762 27 18341894138168589583
15775835 57 18270121360686737949
16945 1 18341339993156588008
17844478 74 18040724696802612825
18186145 218 18113614552191103765
19973954 147 18333729130682740669
20201158 50 18408041835658415106
20645477 70 18341890801454027343
20653085 51 17531536394828703829
20671657 53 18341058402400324758
22802520 49 18261948557714024861
23402539 116 17532355647044937791
23402655 69 18411412926020471037
23552423 10 18335987488657863578
2748010 2 18408606980445665144
5084963 1 18113339729976407233
63268167 104 18342178894526603808

> <PUBCHEM_SHAPE_MULTIPOLES>
214.12
5.01
1.54
0.86
2.67
0.21
0.03
-1.07
1
-0.86
0.08
0.31
0.08
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.559

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$