86531
  -OEChem-04262401193D

 25 25  0     1  0  0  0  0  0999 V2000
    1.2522   -2.1332   -0.2904 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -0.7067    0.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -1.1453    1.6443 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    0.2637   -1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.6387    1.6984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    2.3646   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.1950   -0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8087    0.0833   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -0.9610    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    1.5075    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.0405   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -0.9786    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.9361   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.0831    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.1256    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -0.8957   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    1.8748   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -1.7513    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.6813   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -1.9105    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -0.2073    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -1.4206   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -1.5938   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885   -0.5864   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.4822    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86531

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
7
6
2
4
5
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.15
25 0.5
3 -0.34
4 -0.56
5 -0.65
6 -0.57
7 0.48
8 -0.14
9 1.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 10 anion
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001520300000001

> <PUBCHEM_MMFF94_ENERGY>
47.9465

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.44

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17489582320973025542
10922049 32 18120947367072837860
12326174 3 18059869362604513557
12423570 1 14715158435695212988
12932764 1 18337404819877060479
13134695 92 17916003690717405561
14344429 50 18335425634095208453
14648413 74 18333730217235619913
14817 1 17330819232917851742
15219456 202 18335419105771539161
15557651 10 17769665522032033809
15775835 57 17915738888835308401
16945 1 18337104579539309190
17990270 104 18411136896645559987
20201158 50 18410572843038543963
20511035 2 18270944821797355129
20653091 64 18410297986279467024
20711985 344 17194346784378764150
21501502 16 18410292553599232137
21524375 3 17626103409758875184
23419403 2 17244662786124082470
23552423 10 17240774999055539427
23559900 14 18118681012015990874
2748010 2 18113901585098205495
430814 3 18053660566587784728
528886 8 16443358545696357358
68419 9 17341499180253218044
7364860 26 18408045129914174813
81228 2 17336480639695645432

> <PUBCHEM_SHAPE_MULTIPOLES>
289.84
4.11
1.87
1.51
3.08
0.38
0.49
-0.02
-0.49
-0.96
-0.21
-0.53
-0.23
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.44

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$