11092
  -OEChem-09272321003D

 22 22  0     0  0  0  0  0  0999 V2000
    3.1654    0.3690   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    2.1715   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    0.4389    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.1984    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    1.0883   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.2944    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    0.1832   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.2792   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -1.1036    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -0.4191    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.7193   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.7954    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3066    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.2817   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.9979    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -1.5272   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -2.4606    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.0965   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.8948   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -0.4625    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -1.4703   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.3008    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  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
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11092

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

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

> <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>
00002B5400000001

> <PUBCHEM_MMFF94_ENERGY>
42.2483

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341609313191039802
11206711 2 18333730199913079516
11543360 7 15213588960899751042
11769659 78 18342452681517298110
12032990 46 18337114569644211466
12932764 1 14562807810890328249
14128692 85 18341050834351340495
14325111 11 18411701019145937762
16945 1 18409724045488585868
19026448 4 16415485956186806946
193761 8 17832986040219514370
20871998 184 18202282502412154263
23380061 330 18341610446914888166
23402539 116 18410565189491212222
23402655 69 18194665000905402149
23463225 33 18335420132490190938
23552423 10 18260831539572346013
2748010 2 17976824507937088042
5084963 1 18343865532568244656
528886 8 18411133645460747179
53655031 270 18335703801751909506
6333449 129 18339358535548266637

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
5.33
1.77
0.64
2.18
0.39
0
-1.73
0.05
-0.7
-0.14
-0.11
-0.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.012

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$