7149
 OpenBabel05082101303D

 20 20  0  0  1  0  0  0  0  0999 V2000
    1.7498    1.5473    0.2308 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5619    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.3057   -0.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1098    0.1071   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.8190    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566    1.2113   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -1.1829   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.0256    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -1.3688    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.2644    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.3916   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -0.8908    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -1.7942   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782    2.2275   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -2.0744   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9891    1.8853    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -2.3729    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -0.4090    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.4677    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.3076    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  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 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7149

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
2
5
1
7
8
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
20 0.4
3 0.42
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001BED00000005

>  <PUBCHEM_MMFF94_ENERGY>
28.1048

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17916028034538895389
13024252 1 14996286894671222453
14325111 11 18410575080373561796
16945 1 18340210700125224735
19973954 147 18411982506839076569
20201158 50 18343302535201676798
20645464 45 17988926647619092566
20871998 184 18201159948527811575
21040471 1 18338524036566883773
23402539 116 18059283284996170805
23552423 10 18187648075639631519
2748010 2 18338515360542957397
3248919 1 17203337718724230309
369184 2 18341611546716432345
5084963 1 17894915122242139813

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.49
1.51
0.63
2.25
0.11
-0.01
-0.59
0.32
-0.27
0.05
-0.01
0
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.642

>  <PUBCHEM_SHAPE_VOLUME>
112.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
