83697
  -OEChem-06042102373D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.1592    1.4681   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -1.4234    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    0.7987    0.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.3409    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -0.4991    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.0734   -0.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3494    1.1427    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -1.1068   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -0.1128   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -0.7395    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.5639    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.0039    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.3941   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.7600    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    1.2701    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    1.5367   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.7023   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -1.0548   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.1634   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    1.7899   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.5380    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 20  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
6 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
3 4 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000146F100000001

> <PUBCHEM_MMFF94_ENERGY>
10.3568

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261944266767090689
12897270 3 18408322168395449046
12932741 1 18411695474163817199
12932764 1 17894627024283407811
14390081 3 18412820313203415593
15310529 11 17632576084482078368
16714656 1 18263083236401833135
19973954 147 18342459244174585496
23235687 12 18341040861500621642
23552423 10 18260268555333175734
29004967 10 17846776304318459290
3248919 1 18201991127514558091

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4
1.36
0.8
0.61
0.09
0
-0.3
0.05
-0.16
0.12
-0.27
-0.07
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
312.285

> <PUBCHEM_SHAPE_VOLUME>
105.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
