119036
  -OEChem-04262400363D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.0001   -0.6944   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6893    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    1.4474   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    1.4476   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -1.4266    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -1.4268    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.7115    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    0.7110    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.7295   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786   -0.7294   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6664    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.5760   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    2.4528    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    2.4527    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.5771   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305   -1.5361    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921   -2.4367   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -2.4368   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   -1.5368    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    1.2216   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    0.7267    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.7249    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029    1.2214   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -1.2755    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233   -0.7472   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -0.7459   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -1.2758    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119036

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.81
2 0.27
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 1 2 3 5 7 9 rings
6 1 2 4 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001D0FC00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.8092

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.243

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18341055094806131791
12897270 3 18410009957177062911
14128692 85 18342460339375116348
14325111 11 18411699889358828153
15775835 57 18411145718313239628
16945 1 18408604759826123824
17844478 74 18041574584825643769
18185500 45 18265332815596152506
19973954 147 18410578413268047052
20201158 50 18411697686061600414
21040471 1 18410012117698697424
23235685 24 18410005546240615408
23402655 69 18269540677436162213
23552423 10 18334015024890278198
241688 4 18336547110069893192
2748010 2 18410575119028098686
29004967 10 18334298694647992274
369184 2 18343018891382266249
5084963 1 18343019995035945616
528886 8 18410851074982377009
66348 1 18410292480115276662

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.8
1.75
0.66
0
0.01
0
-0.01
-0.08
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.829

> <PUBCHEM_SHAPE_VOLUME>
117.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$