2724964
  -OEChem-05102407183D

 21 21  0     1  0  0  0  0  0999 V2000
   -1.2813    1.5621   -0.1625 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    0.5731    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -1.4512   -0.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.7998    0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -0.1441    0.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9049    0.2432    0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5073    1.4491   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.8943   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -0.3275   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -0.2106   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.0967    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.4877    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    2.3654   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.3106   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.1240   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -1.9127    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.9974   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677   -0.0096    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    0.7272   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726   -0.8632   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    0.2166   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
17
11
4
12
15
7
6
8
16
14
9
3
1
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
15 0.36
2 -0.65
21 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
7 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0029946400000002

> <PUBCHEM_MMFF94_ENERGY>
9.0314

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343304777454037167
11062470 55 18131633408813303035
12032990 46 18334864930731676755
12897270 3 18408603651735227903
12932764 1 16845279536524897776
14128692 85 18340487875897681333
14325111 11 18411981325812559081
16945 1 18336838579356269736
20201158 50 18408040736178513731
20645477 70 18343017749111454607
21028194 46 9439407938571871715
21040471 1 17758107103697917168
21293036 1 17967252018003261589
23402539 116 18262222400512523878
23552423 10 18188215277879824554
29004967 10 18409735083802450130
3248919 1 16009039336701054424
5084963 1 18342740702071361489

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
5.12
1.47
0.69
1.31
0.37
0
-1.24
0.24
-0.07
0.2
0.02
0.01
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.831

> <PUBCHEM_SHAPE_VOLUME>
120.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$