7741
  -OEChem-04262410023D

 17 17  0     0  0  0  0  0  0999 V2000
    0.9785    1.0204   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    0.0561    0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.7724    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1987   -0.0463   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -0.1046   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.0236    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.1602   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.5613    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.8219   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -0.9352   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.9169    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559   -0.8421    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.2110   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    1.9848   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.0412    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360   -0.7697   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    0.8554   -0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7741

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
4
12
3
5
8
6
9
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.3
13 0.15
14 0.27
15 0.15
16 0.36
17 0.36
2 -0.99
3 -0.71
4 0.18
5 -0.33
6 0.27
7 -0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001E3D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.632

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14634870859700304431
14325111 11 18413108377034329103
14390081 3 13902190361651651819
20871998 22 17912086040931241990
21040471 1 18267864067868317718
29004967 10 18187364307313863088
5460574 1 9079115557498278775

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
4.21
0.98
0.72
3.08
0.03
-0.03
-0.09
0.69
-0.54
0
0.13
0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.056

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$