448674
  -OEChem-04232413333D

 19 18  0     1  0  0  0  0  0999 V2000
    0.6280   -1.1889   -0.0331 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7441    0.5504    0.0090 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222   -0.0049   -0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -0.4208    0.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.8630    1.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -2.1581   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.8065    1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.4337   -0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.7888   -0.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.9720    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    1.9515   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.4977    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    0.4816    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.7191    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    1.4329   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    2.4392   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -2.5037    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    1.4461    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810   -0.0540   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448674

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.51
10 0.28
17 0.5
18 0.5
19 0.5
2 1.51
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0006D8A200000001

> <PUBCHEM_MMFF94_ENERGY>
-40.8251

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.495

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17386874792734655377
15775835 57 18412266168080780392
20082192 1 18055065463522881163
20653085 51 18128835186217559956
21524375 3 18339079405913577144
23211744 25 17632288038210777267
23211744 41 18260554402502041899
23235687 12 18198337360534664003
23552423 10 17986671480962705439
5084963 1 18341317934014502242
54338 74 17469585769513540928

> <PUBCHEM_SHAPE_MULTIPOLES>
192.99
3.98
2.22
1.08
0.29
0.59
-0.11
-2.56
-0.09
0.84
0.17
-0.33
0.26
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.444

> <PUBCHEM_SHAPE_VOLUME>
129

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$