441360
  -OEChem-04242409043D

 21 22  0     1  0  0  0  0  0999 V2000
    3.5190    0.8666   -0.2032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.1167    0.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2800    0.1428   -0.4994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0848   -1.2503    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -0.0253    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    1.2207    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.1864    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.3056   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -1.1016   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    0.1445   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    0.1879    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.3432   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.6842    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.9606   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.5892   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    0.6311    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.1315    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -2.1723    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    2.2758   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -2.0057   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.2105   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  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 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441360

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.88
10 -0.15
11 0.1
12 0.1
13 0.1
14 0.1
15 0.36
16 0.36
17 0.15
18 0.15
19 0.15
2 -0.07
20 0.15
21 0.15
3 0.06
4 -0.2
5 -0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006BC1000000001

> <PUBCHEM_MMFF94_ENERGY>
25.5122

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18412828010006122124
12932764 1 17489297598916772867
13024252 1 17676490562069062531
14325111 11 18410012091765272393
14390081 3 18409167714269834168
15310529 11 18343300357684808822
15775835 57 18261679177090815460
16945 1 18341886416001812827
20201158 50 18202281402958457510
20653085 51 18192441779023011913
20871998 184 18201443635565614991
21040471 1 18196363724219745625
21293036 1 18408595981429890245
23552423 10 18263360296068170275
29004967 10 15841263783513470627
3248919 1 17988638536986377370
369184 2 9079107852316426239
5084963 1 18268424629455945171
528716 315 18338244854722790740
6333449 129 18341610446930595417
7364860 26 18341046299293559626

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
4.72
1.43
0.7
1.86
0.03
-0.01
-0.6
0.71
-0.31
0
0.07
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.75

> <PUBCHEM_SHAPE_VOLUME>
114.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
