69600
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.9188   -0.2820    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    1.9182    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    0.3963    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.3468    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.4795   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    0.7604   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.8267   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -1.5866    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.6530   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -0.5717    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    1.0180    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    1.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -2.5040    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -2.6275   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -1.5930    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    0.8811    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    1.5737    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    1.5739   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.7400   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69600

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
00010FE000000002

>  <PUBCHEM_MMFF94_ENERGY>
37.4505

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335140899106444775
11062470 55 17894910741291082261
12032990 46 18338526329726329659
12897270 3 18411136917925061838
13380535 76 18411136952543646214
14325111 11 18410856564040284386
15310529 11 14692299404159483742
16945 1 18410855464444396998
17846911 113 18340479049755803456
193761 8 17834394518872609510
20871998 184 18129105708595610679
21040471 1 18338797806277306758
21501502 16 18195244408334256899
23235685 24 18409442609203556126
23402539 116 18342164592543860686
23402655 69 18268413673949428485
23463225 33 18334571292312612282
23552423 10 18119250566848183787
2748010 2 18194121806841023894
369184 2 16226039020399702154
5084963 1 18202003187988538090
528886 8 18411694421991970083
53812653 166 18343015627196669536

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.66
1.67
0.59
0.97
0.03
0
-1.13
0
-0.11
0
0.02
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.111

>  <PUBCHEM_SHAPE_VOLUME>
117.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
