68180692
  -OEChem-04182420553D

 21 21  0     1  0  0  0  0  0999 V2000
    0.2372    1.5852    0.7582 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.4067   -0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -1.2432    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -0.7374   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -0.1502   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    0.8203    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    0.3235   -0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2479    0.5549   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.2860    0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.2738   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475    1.5851    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    0.2955    2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.2284   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7519    0.7578   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.1437   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    1.3867   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    0.9626   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.0042   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.8936    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.8398    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    0.0283   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68180692

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.66
13 0.36
2 -0.65
21 0.5
3 -0.57
4 -0.9
5 0.27
6 0.23
7 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
3 5 8 9 hydrophobe
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04105AD400000001

> <PUBCHEM_MMFF94_ENERGY>
14.0593

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17918273168573938922
12897270 3 17604431915315832231
12932764 1 17822300054370951174
13024252 1 15140971646813141301
14128692 85 18266185113269845007
15310529 11 17894347795643210263
16945 1 17489582363869911887
18185500 45 18341896290015562290
20653085 51 17168987768597475085
20653091 64 18199472245175519017
21040471 1 17484257257189654136
23552423 10 18267021850266721153
29004967 10 18342175587354176656
3248919 1 18271524195932381366
369184 2 18113621153318421897
5084963 1 18188213211889623013
528862 383 17841990284684494505

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
3.82
1.39
1.08
1.22
0.29
-0.12
-1.02
-0.41
-0.14
0.41
-0.39
0.13
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
370.541

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$