5286934
  -OEChem-04242413313D

 40 39  0     0  0  0  0  0  0999 V2000
   -2.6846   -0.1791   -0.0199 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.1809   -0.0196 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -0.8980   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -0.8995    1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    0.9029   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.9014    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    0.7304   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.7359   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -0.1971    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    0.1906    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7091    0.5912    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -0.5989    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    1.0737   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -1.0638   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160   -0.3297    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    0.3208    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    0.6985   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -0.6887   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2154    1.3449   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    1.3879    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -1.3486   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -1.3937    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -0.8854   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -0.8173    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    0.8800   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3599    0.8097    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7716    1.1861   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7349    1.2918    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -1.1926   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -1.3005    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    2.1168   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -2.1081   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379   -1.0246   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8410    0.2553    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008   -0.9141    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    0.9042    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   -0.2648    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386    1.0170   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.5171   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -1.5075   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5286934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
37
34
19
30
31
15
28
36
32
18
25
38
5
13
21
39
4
29
27
22
33
35
16
24
26
17
11
23
6
20
8
9
14
7
10
12
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.21
13 -0.17
14 -0.17
17 -0.15
18 -0.15
2 1.21
3 -0.65
31 0.15
32 0.15
39 0.15
4 -0.65
40 0.15
5 -0.65
6 -0.65
7 0.11
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050AC1600000001

> <PUBCHEM_MMFF94_ENERGY>
16.9681

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18410573981278496575
11315181 36 16773798125435174843
12091667 2 17132113538127369861
13533116 47 16878213178779639080
14123256 10 18410573980856483858
14251764 18 18410856546754887803
14251764 46 17385443219767751923
16120349 18 18335700585502432532
17834076 25 18040154011307032187
18006028 8 18343582936668840897
21267235 1 18343304760142403137
22224240 67 17530964696121781394
23035841 295 17385442120314179122
23402539 116 17988918981735433172
23521765 1 18341894086539083787
23559900 14 18113336452731841736
33684 2 18410573976561529547
3545911 37 18186519895099964362
4325135 7 18409449184787911151
59682541 35 18410855494487907154
59755656 215 18340772555115648086
59755656 520 18333725840754018871
8209 1 18410575084663085413

> <PUBCHEM_SHAPE_MULTIPOLES>
354.65
20.91
1.05
0.87
0.02
0
-0.02
-0.06
0.65
0
-0.01
0
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.239

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$