121531
  -OEChem-04192417493D

 23 23  0     1  0  0  0  0  0999 V2000
    0.5362   -2.2663   -0.1539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    0.2060   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    0.4765    0.0991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2583   -0.1895   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.0636   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.0271    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.0072   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    1.3686   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -0.7691    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.6066    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.5379    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.5635    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.1809   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.2685   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468    0.2292    1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.1152    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.4271    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.2109   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416    0.5839   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    0.6931    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -1.6014    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    2.6240    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.7232    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  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  1  0  0  0  0
  5  8  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121531

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

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

> <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>
0001DABB00000003

> <PUBCHEM_MMFF94_ENERGY>
14.8466

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408885126875442884
10857977 72 17313388958487347545
11471102 22 18333739017443956312
12423570 1 10955942259316495340
13839132 238 14835857114191683529
14325111 11 18339076098472306597
15775835 57 18060138773192487825
16945 1 18411986840629603956
20201158 50 18114462271271481123
20653085 51 16342319019288384128
20871998 22 17910957941948240430
21040471 1 18266737081361226988
29004967 10 18260270711411974640
5084963 1 18059851774739887944
528886 8 18411409640001087784
63268167 104 18343862225338132984

> <PUBCHEM_SHAPE_MULTIPOLES>
214.12
4.48
1.55
0.95
2.45
0.38
0.27
-0.72
0.58
-0.93
-0.1
0.56
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.287

> <PUBCHEM_SHAPE_VOLUME>
125.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$