71305066
  -OEChem-04232416533D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.5530    0.6272   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.8851    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    0.7192    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.6843   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    1.1752   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.3091   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -1.6969   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.3484    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -1.1520   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    2.2451   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    2.3817   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -1.7869    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -2.7629    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    0.3546    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.8295   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662    0.0653    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    1.7147    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  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 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
71305066

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.64
10 -0.15
11 0.15
12 0.15
13 0.45
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.7
3 -0.9
4 0.78
5 0.24
6 0.2
7 -0.13
8 0.1
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0440076A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.7557

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411418410097452957
14325111 11 18410856555455767456
14390081 3 18342174453430231785
16945 1 18410574015242608967
18185500 45 18339640023356884763
20871998 184 18056766661082097878
21040471 1 18410575114933695234
23235685 24 18409725179444503944
23402655 69 18268412565763626013
23552423 10 18262521377254248807
241688 4 16539332407318626234
2748010 2 18338237042161519982
29004967 10 18260274027068679025
369184 2 16370720439567800113
5084963 1 18201722902538335880
528886 8 18410851066455791401

> <PUBCHEM_SHAPE_MULTIPOLES>
190.85
3.75
1.58
0.59
0.36
0.27
0
-0.81
0
0.16
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.63

> <PUBCHEM_SHAPE_VOLUME>
106.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$