11086
  -OEChem-10241501543D

 19 19  0     0  0  0  0  0  0999 V2000
    2.3641   -0.7661    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -2.2294   -0.2030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    0.2007    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -0.9857   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.4183    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -0.9542   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.2019    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.4495    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    0.2633    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.4017   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    2.3580    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.8711   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    2.3970    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105    0.2878   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.1258    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.8656   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    1.0622   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -2.2821   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -3.0780   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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>
11086

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.9
3 0.09
4 0.1
5 -0.15
6 -0.15
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
00002B4E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9705

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410293609728852101
16945 1 18266180521991964445
18185500 45 18048595116539316942
20645464 45 17703499004285239096
20871998 184 17985274220315742654
21040471 1 18413106173389019696
23552423 10 18335984172953920262
241688 4 17041765287986278859
2748010 2 18410857680663229213
29004967 10 15719388447287114132
369184 2 16226036838245352272
5084963 1 18130225965009825976

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
3.42
1.89
0.65
0.85
0.43
0.01
-0.77
0.08
-0.05
0.08
0.08
-0.03
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.099

> <PUBCHEM_SHAPE_VOLUME>
111.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
