104721
 OpenBabel05082101313D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6549    0.3267   -1.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -1.0283    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    1.4132   -0.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.9697   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    0.2295   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.1554    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -2.2730   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    0.3043   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    1.3546   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    0.1290    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.3583    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -2.3640    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.3699   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -3.1111   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    2.3103   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -0.8998    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.6216   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.6391    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    1.2860    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    0.3358    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -0.5078    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  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>
104721

>  <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
15 0.15
2 -0.62
3 -0.62
4 0.17
5 0.4
6 0.17
7 0.14
8 0.42
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 4 5 6 9 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>
0001991100000001

>  <PUBCHEM_MMFF94_ENERGY>
32.4108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409170982555258704
12932764 1 17895188948072039248
13380535 21 18120949553258508252
14325111 11 18410855464502399776
14993402 34 18410851070845697804
15310529 11 16805601469230094128
16945 1 18410856559930024364
17844478 74 17894641348205269641
193761 8 17834113426316877716
21040471 1 18410574028264686908
21501502 16 18121786298654921372
23235685 24 18413389830224980032
23402655 69 18194662797492344277
23552423 10 17972033910326674788
23559900 14 18342746243718662844
2748010 2 18123469646725441164
29004967 10 18260555480586507361
5084963 1 18201146728575866861
528886 8 18412259515112817249
63268167 104 18342732975393553785
6333449 129 18270397316762471626

>  <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.37
1.63
0.83
1.15
0.81
-0.03
-0.86
-0.38
-0.07
0.01
-0.63
-0.09
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.53

>  <PUBCHEM_SHAPE_VOLUME>
122.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
