2782408
  -OEChem-04232422133D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.4978    0.0128   -1.5517 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    1.3885   -1.1812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.7269    0.7977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -1.5407    1.3512 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.2884   -0.1109 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -1.7999   -0.7286 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    2.2506   -0.4563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    1.0559    1.1596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.6644   -0.9017 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.9703    1.0556 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.0437   -0.7105 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -1.3261   -0.9117 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    0.4466    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.0032   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    0.4189    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.8038    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.4152    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    1.0037   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.3911   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2782408

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.57
14 0.4
15 0.45
16 0.74
17 1.02
18 1.02
19 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 13 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
002A74C800000001

> <PUBCHEM_MMFF94_ENERGY>
12.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18410008810573944871
12423570 1 11117333468204119005
12491281 212 18335144150370476497
12808571 1 17096380440067423484
13024252 1 15936416662511479753
13571099 22 17774160085211315206
13581323 91 18333736801325103897
15775835 57 17603863369109597542
16945 1 18270959020885096853
20201158 50 18131068212513092142
21501502 16 18341610468410635172
22802520 49 18341612650370131113
23419403 2 12163736364648956560
23559900 14 18131065979958234154
25 1 18051413968084918525
2748010 2 18339640169311822421
296302 2 16343405259567195522
369184 2 17846780745077123451
5084963 1 18201427035443000181
528886 8 18336260154799100756
74978 22 18413387639939443040
81228 2 18192144022141630993

> <PUBCHEM_SHAPE_MULTIPOLES>
297.86
4.21
1.93
1.26
1.54
0.3
-0.24
-0.14
0.4
-0.7
0.06
-0.06
-0.07
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.703

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$