324101
  -OEChem-05042415473D

 22 23  0     0  0  0  0  0  0999 V2000
    1.0969    2.7014    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    2.7343   -0.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -2.9376   -0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.3311    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.0979    0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -1.5110   -0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    0.6891   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -0.8051   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.3398    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.3872   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.5580   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5922   -1.4586    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -0.7317    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    0.5765    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    0.7092   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -0.9026   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -2.5385    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    1.2206   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    2.8934    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -3.2470   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    3.0342   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -2.2909    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
324101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 0.09
12 -0.15
13 0.08
14 0.56
15 -0.15
16 0.56
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.45
22 0.45
3 -0.53
4 -0.53
5 -0.57
6 -0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 7 8 10 12 13 15 rings
6 7 8 9 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
104

> <PUBCHEM_CONFORMER_ID>
0004F20500000002

> <PUBCHEM_MMFF94_ENERGY>
44.4887

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.635

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338513045339540740
10967382 1 18266740370841860963
11132069 177 18410851049223174785
11206711 2 18337114462385749199
11471102 20 18411133654266959535
11471102 22 18191040086507863603
12032990 46 18340493278940464790
12382932 28 18196083344354226514
13140716 1 18267861688419571304
13897977 150 18410569574631709237
14251717 144 18268424814583014303
14790565 3 18121516896600184589
15196674 1 18410856555350103531
15219456 202 18410290307183578261
16945 1 18411133679588253383
17844478 74 18261683618471783665
193761 8 18194399996204611185
20510252 161 18342738528670600144
20588541 1 18267307719005297802
21501502 16 18410014295189094281
22721475 48 18410300202635247433
22802520 49 17554900870858556950
2334 1 18411417306617898880
23463225 33 18336264634260138417
23559900 14 17982170016599115622
2748010 2 18411976927966436636
528886 8 18267580384888234819
54173680 148 18050288059519563002
7364860 26 18270401727683491072
8809292 202 18261962846927761283

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
4.79
2.82
0.61
0.81
0.42
0
-0.91
-0.17
-0.26
0.1
0.02
0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.03

> <PUBCHEM_SHAPE_VOLUME>
154.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$