790
  -OEChem-04192406433D

 14 15  0     0  0  0  0  0  0999 V2000
   -1.7504    1.9036    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    1.3753   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -1.8236    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -0.6881    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -0.3911   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    0.5197    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -0.7322    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    0.7783    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.6023   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -1.5444   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816    2.3862   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.7774    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    1.0428   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241   -2.4655   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
790

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.44
11 0.27
12 0.4
13 0.15
14 0.06
2 0.03
3 -0.53
4 -0.57
5 -0.66
6 -0.24
7 0.31
8 0.87
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000031600000001

> <PUBCHEM_MMFF94_ENERGY>
17.0795

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.674

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14440123839807243382
16945 1 18338517546596992806
18185500 45 17834114525638646966
21040471 1 18338798905614841728
23552423 10 18188492492328131382
241688 4 18051128395608960123
2748010 2 18339082562339928398
29004967 10 17902796597504485778
5084963 1 18202283614824339010

> <PUBCHEM_SHAPE_MULTIPOLES>
180
2.8
1.84
0.57
0.7
0.08
0
0.25
0
-0.68
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.396

> <PUBCHEM_SHAPE_VOLUME>
96.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$