231325
  DSViewer          3D                             0

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.6067   -1.1212    0.0199 O   0  0  0  0  0  0  0  0  0  1
    0.2219    1.8884    0.0088 O   0  0  0  0  0  0  0  0  0  2
    2.4718    0.2440    0.0462 C   0  0  0  0  0  0  0  0  0  3
    1.0628   -0.3539    0.0782 C   0  0  0  0  0  0  0  0  0  4
    3.5624   -0.8299    0.0128 C   0  0  0  0  0  0  0  0  0  5
   -0.0552    0.6879    0.0328 C   0  0  0  0  0  0  0  0  0  6
    4.9465   -0.2108   -0.1041 C   0  0  0  0  0  0  0  0  0  7
   -1.4466    0.2052    0.0035 C   0  0  0  0  0  0  0  0  0  8
   -2.5979    0.8950   -0.0373 C   0  0  0  0  0  0  0  0  0  9
   -3.6066   -0.0977   -0.0485 C   0  0  0  0  0  0  0  0  0 10
   -2.9525   -1.3071   -0.0124 C   0  0  0  0  0  0  0  0  0 11
    2.6160    0.8892    0.9218 H   0  0  0  0  0  0  0  0  0 12
    2.5700    0.8887   -0.8363 H   0  0  0  0  0  0  0  0  0 13
    0.9394   -0.9453    0.9930 H   0  0  0  0  0  0  0  0  0 14
    0.9356   -1.0194   -0.7839 H   0  0  0  0  0  0  0  0  0 15
    3.5106   -1.4390    0.9225 H   0  0  0  0  0  0  0  0  0 16
    3.3977   -1.5010   -0.8382 H   0  0  0  0  0  0  0  0  0 17
    5.7112   -0.9936   -0.1229 H   0  0  0  0  0  0  0  0  0 18
    5.1545    0.4473    0.7456 H   0  0  0  0  0  0  0  0  0 19
    5.0381    0.3756   -1.0239 H   0  0  0  0  0  0  0  0  0 20
   -2.7316    1.9670   -0.0574 H   0  0  0  0  0  0  0  0  0 21
   -4.6765    0.0497   -0.0789 H   0  0  0  0  0  0  0  0  0 22
   -3.2825   -2.3358   -0.0050 H   0  0  0  0  0  0  0  0  0 23
  1  8  1  0  0  0
  1 11  1  0  0  0
  2  6  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  8  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
231325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
43
33
51
11
37
47
42
56
64
8
58
60
19
63
46
44
36
67
41
66
65
13
49
10
61
57
14
39
21
2
20
25
16
22
18
45
40
17
26
9
35
48
38
23
34
29
30
59
54
50
53
15
55
12
28
3
62
6
32
4
7
27
5
31
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.15
11 -0.01
2 -0.57
21 0.15
22 0.15
23 0.15
4 0.06
6 0.59
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
5 1 8 9 10 11 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
38790

> <PUBCHEM_MMFF94_ENERGY>
5.6426

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17385725785755826510
12032990 46 18411422825403064890
12932764 1 17313372435679679008
14325111 11 18410573989752360560
14577589 140 17918270952560757375
14911166 2 18336254692033236725
18186145 218 16660642985784719940
20201158 50 18412826867365811110
20279233 1 17847066566618935662
20281407 28 18342739602823549226
21119208 17 17240482502855059286
22485316 2 18411133624101987538
23402539 116 17846772993463280421
23552423 10 18116430547683348981
23559900 14 18340200783663001178
3312278 4 18408886204780346082
7364860 26 18197216073191108440

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.97
1.31
0.6
7.54
0.2
0
-1.96
-0.28
-0.55
0
0.02
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.417

> <PUBCHEM_SHAPE_VOLUME>
127.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
