8375
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.3942   -2.1140   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    1.5117   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    0.2799    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.9791    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.4294    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.4168    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.0887   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408    1.3199    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.0608   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.8365    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    2.4214    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -2.0630   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -0.0243   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.4157    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.5232    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.4153   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -2.8877   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8375

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.45
2 -0.57
3 0.09
4 0.08
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
000020B700000004

>  <PUBCHEM_MMFF94_ENERGY>
31.5751

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410009914385762461
14325111 11 18410575088979418049
16945 1 18266458706955161063
18185500 45 17833269001291715830
19973954 147 18411140238056269732
20871998 184 17984147238092952646
21040471 1 18338516442758716740
23552423 10 18333452057904765174
241688 4 17114383637270497363
2748010 2 18410293648372742053
369184 2 18342737442122715801
5084963 1 18201718431503728552

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.45
1.84
0.6
0.62
0.22
0
-0.33
0
0.13
0
-0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.375

>  <PUBCHEM_SHAPE_VOLUME>
110

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
