774
  -OEChem-06042102293D

 17 17  0     0  0  0  0  0  0999 V2000
   -1.1204    1.1144   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -0.0416   -0.1154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -0.8021   -0.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    0.4470    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    0.1410    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.3296   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -1.0254    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.4962   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.5246    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    0.1864    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.0699   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.4087   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    2.1052   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656   -2.0205    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.0450   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -0.2756    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.9604   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  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  7  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 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
774

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.03
13 0.27
14 0.15
15 0.15
16 0.36
17 0.36
2 -0.99
3 -0.57
4 0.18
5 -0.33
6 0.27
7 0.08
8 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
1 2 donor
3 1 3 8 cation
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>
0000030600000001

> <PUBCHEM_MMFF94_ENERGY>
0.1216

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16200432450876479904
12897270 3 18409730668618280758
14325111 11 18408603643488080714
14390081 3 18333729126371747552
16714656 1 18335138687309044125
20201158 50 18131071515474811550
21040471 1 18191573173627469929
23552423 10 18188207718510445818
29004967 10 16988847180805727930
369184 2 12319736946950854295
5460574 1 8862943874917189256

> <PUBCHEM_SHAPE_MULTIPOLES>
149.69
4.23
1
0.67
3.05
0.04
-0.02
0.15
0.58
-0.44
-0.02
0.06
0
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.242

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
