6994496
  -OEChem-04242413073D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4232    1.7962   -0.6727 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.1087   -0.4355 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5794   -1.7866   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -0.4238    0.7495 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1783    0.1655   -0.4535 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8998    0.0614    0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8449    1.5558    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741    0.2462   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.6028   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -1.1206    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.4746   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.4524    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -0.1407    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -0.1513    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    2.0739    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.0320    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.6617   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.9159    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -1.8349   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.5281    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.0438    0.1292 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
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6994496

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.45
13 0.45
2 -0.9
3 -0.9
4 -0.91
5 0.73
6 0.4
7 0.23
9 0.91

> <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>
2

> <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>
006ABA4000000001

> <PUBCHEM_MMFF94_ENERGY>
15.0682

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335702706693485110
14128692 85 18340772640803523037
14390081 3 8718836392308249943
161256 15 18409720790041012773
16945 1 18272642467729321425
20201158 50 18409165510893725467
20711978 78 18200013157847150573
21061003 4 17703492312715545082
21293036 1 17603587469169222567
23402539 116 17968086517485603142
23552423 10 17972036946467899266
29004967 10 18201430359499442784

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.04
1.7
0.87
2
0.33
-0.07
-1.6
0.39
-0.19
0.21
-0.12
0.1
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.418

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$