68805780
  -OEChem-04262416243D

 18 18  0     1  0  0  0  0  0999 V2000
   -1.7724   -1.4669   -0.1748 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.6671    0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    1.3925   -0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.8462    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.2375    0.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8362    0.2458    0.4414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0208   -1.4287   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    1.0387   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.2768    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -0.4877    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.2062    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -1.3022   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.3635   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.6003    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    1.0935   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    2.0660    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    0.5938   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -0.3489   -0.0987 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  9  1  0  0  0  0
  2 18  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 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
68805780

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
14 0.36
18 0.5
2 -0.65
3 -0.57
4 -0.9
5 0.33
6 0.5
7 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
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>
9

> <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>
0419E49400000001

> <PUBCHEM_MMFF94_ENERGY>
7.6685

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18413671309618029197
12932764 1 18270127940539666456
14325111 11 18410856572614472721
14390081 3 18410291436623132417
16714656 1 18198910386365382087
20653085 51 18334304170747255169
21040471 1 18342736308330425531
23235685 24 18342170012750467873
23552423 10 18335420209536040058
3248919 1 17418102013426055856
5084963 1 18412544327215891315

> <PUBCHEM_SHAPE_MULTIPOLES>
172.35
3.85
1.56
0.7
0.31
0.27
0
-0.89
0.22
-0.41
0.22
-0.07
0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.698

> <PUBCHEM_SHAPE_VOLUME>
108.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$