218580
  -OEChem-04232402413D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.4524   -0.1757    0.0985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.0220   -0.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -0.9570   -0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    1.2391   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.6457    1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -0.2287    0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6415   -0.7070   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.3348    0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3884   -0.3128    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.0521    1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.6986   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    1.2732   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -0.8828   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.5344   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -2.1756   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.2960    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -1.3139    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    0.4029    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    0.9170    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044   -0.7834    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    2.0445   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.4682    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001   -1.9557   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -0.7391   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258   -0.6435   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.2972   -2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.4310   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -2.4477    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608   -2.8580   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.3858   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.6628   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
218580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
11 0.06
12 0.45
13 0.11
2 -0.57
3 -0.68
31 0.5
4 -0.65
5 -0.65
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 7 14 15 hydrophobe
4 1 3 4 5 anion
7 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000355D400000001

> <PUBCHEM_MMFF94_ENERGY>
63.2618

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.687

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339354279372482112
10353120 184 18042141915355653949
12326174 3 18115017610505917690
12423570 1 10265378438279343424
12932764 1 18201449051434680047
13024252 1 16308876196751487470
14115302 16 16877655756190677059
14817 1 14471088471205290364
15775835 57 17489875963903354659
16945 1 18411701027735956776
17990270 104 18408881823966568469
21501502 16 18268430144399765840
21524375 3 17179130007333783677
22802520 49 18265064530558953459
232386 152 17678161703499577568
23419403 2 12994380389911875772
23559900 14 17477477609313447590
2748010 2 18267860592817860284
5084963 1 18060136557136874135
528886 8 18268992162419039564
8030462 33 17676203567959117175
81228 2 18116708526414938037

> <PUBCHEM_SHAPE_MULTIPOLES>
289.07
4.1
1.75
1.51
3.48
0.08
-0.26
-0.79
0.08
-0.55
0.41
-0.48
-0.14
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.319

> <PUBCHEM_SHAPE_VOLUME>
168.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$