8795
  -OEChem-04162416133D

 24 24  0     0  0  0  0  0  0999 V2000
    0.1041    0.2957   -0.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -0.3524    0.2402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -0.0607    0.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.0197    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    1.3260    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -1.3734   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.9583   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    0.6399    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.4137   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -1.0486    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -1.8221   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    2.2880   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    1.4612    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -1.5047   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.3311    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.7141    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    0.9691   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    1.6137   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.7333    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -0.5901   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -1.4017    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202   -0.5061   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.0321    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.8561   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8795

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.81
2 -0.9
20 0.36
23 0.36
24 0.36
3 -0.99
4 0.27
5 0.27
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000225B00000001

> <PUBCHEM_MMFF94_ENERGY>
4.9642

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341885329211654224
11062470 55 15913330182255343930
12932764 1 17676762111286882652
14325111 11 18409449146402295444
15310529 11 16370997482053774345
16714656 1 18409450284499979165
20201158 50 18202002114341711606
20645464 45 18060139829764693246
20871998 184 18201442535790210647
21040471 1 18337668594955986153
23235685 24 18339356366774262013
23552423 10 18188208830991313092
29004967 10 16773803597049235004
369184 2 14620795981056264134
5084963 1 18409450297269005441

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.63
1.35
0.64
3.72
0.05
0.01
0.21
0.06
-0.75
-0.01
-0.02
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
321.078

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$