7276
 OpenBabel05082101303D

 17 18  0  0  1  0  0  0  0  0999 V2000
    2.5373   -0.7362    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.3372    0.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6144    0.4766   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266    0.1567    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.2699    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.1262    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.1004   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -1.2959   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.1825   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.8516    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    0.4610   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.0863   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    2.2737    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.0087    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.9671   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -2.2948   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699   -0.3146   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  1  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7276

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 0.1
11 0.1
12 0.1
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.08
3 -0.05
4 -0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001C6C00000001

>  <PUBCHEM_MMFF94_ENERGY>
19.9484

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341609282978595114
12897270 3 18410577331215889444
12932764 1 17989205979565351994
14325111 11 18410011005138702416
15310529 11 16950275204785978673
16714656 1 18410855468955499205
16945 1 18412259549572736777
20645464 45 17846201294022868610
20653085 51 16950277373718096325
21040471 1 18339354146086175081
23552423 10 18261110742648857906
2748010 2 17978782738393992519
29004967 10 16056880234387085370
369184 2 11527948941312520095
5084963 1 18260263010477603600

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.79
1.36
0.7
1.4
0.03
0.02
0.04
0.54
-0.53
-0.01
0.15
-0.04
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
376.076

>  <PUBCHEM_SHAPE_VOLUME>
102.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
