66541
  -OEChem-05112411483D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.4789   -2.3998    0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    2.1732   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.1046   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.7724    0.0130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.5065    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -1.7866   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.2485   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.5819    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.8387    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796   -1.2161    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.2386   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -0.3356   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    2.1024    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -1.4450   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.4000   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846    0.1442   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    0.1319    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    2.6228   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475    2.0651    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    2.6900    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.2914   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66541

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.63
11 0.84
12 0.3
13 0.37
14 0.6
2 -0.57
21 0.06
3 -0.42
4 -0.38
5 -0.66
6 -0.66
7 -0.49
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 acceptor
3 6 7 14 cation
6 3 5 8 9 10 11 rings
6 4 6 7 8 9 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000103ED00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5739

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410290298277522325
10967382 1 18338516464133287461
12423570 1 16885283957099501397
13380535 21 18339374078987132762
13380535 76 18410851105179276594
13897977 150 18267581497342806017
14325111 11 18410855417215736901
16945 1 18410856555429380706
17844478 74 18187378631298840267
17990270 104 18340487742727503302
193761 8 18410575097590178818
19973954 147 18410576192975657350
21501502 16 18411419492455695624
2334 1 17906453581831550698
23463225 33 18408321073141702824
23552423 10 18334013934232394038
23559900 14 18270971125353333110
2748010 2 18265615390263852109
5084963 1 18130221554131316499
528886 8 18267580393472784186
7364860 26 18343022203303211380

> <PUBCHEM_SHAPE_MULTIPOLES>
251.47
4.58
2.43
0.57
0.31
0.14
0
0.61
0.01
-0.13
0
0
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.2

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$