91947
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6836    0.3431   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.0412    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.3668   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    0.2373   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -0.9561   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698    1.3781   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763    0.1413    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.3194   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -2.2571   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662    0.0883    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.3799    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    2.3676   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -3.1001    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -2.3427    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -2.3511   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.7203   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.0273   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.0887    1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.3161    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    0.3423    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.4761    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91947

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.14
11 0.06
12 0.15
2 -0.62
3 -0.62
4 0.09
5 0.17
6 0.16
7 0.48
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001672B00000001

>  <PUBCHEM_MMFF94_ENERGY>
31.7296

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409170978255010168
13380535 21 18120950652759580036
14325111 11 18410855464486575520
14993402 34 18410851066529618516
15310529 11 16877942741562955560
16945 1 18410573985410037428
17844478 74 17894641343920864849
193761 8 17833831951334892308
21040471 1 18410574028227763652
21501502 16 18121786294333567316
23235685 24 18413671300911991656
23402655 69 18194381318225941069
23552423 10 17972033910305582278
23559900 14 18342184393282144108
2748010 2 18123469642430460868
29004967 10 18260555476307364313
5084963 1 18201428199262897957
528886 8 18412259510865342209
63268167 104 18342451500427392633
6333449 129 18342173431470751306

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.38
1.62
0.83
1.19
0.8
-0.03
-0.83
-0.38
-0.05
0.01
-0.65
-0.09
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.626

>  <PUBCHEM_SHAPE_VOLUME>
121.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
