537682
  -OEChem-05241301573D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.5141   -0.3093    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    1.4355   -0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449    0.5820    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -0.4055    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.8008    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.1427   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.3624   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    0.9422    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.4335   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -0.1292    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.5287   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -1.1759    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.8504    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.8190    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    1.1613    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.1502   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.2559   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.4823   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -1.2875   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    1.7748    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    1.1353    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    0.9488    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.6243   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -2.2369    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.7503   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  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 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
537682

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
33
13
8
17
62
45
49
73
61
69
23
55
34
65
70
30
16
7
67
5
40
20
28
53
48
25
11
46
6
47
9
18
38
60
3
10
2
27
14
24
54
4
42
15
41
31
36
50
22
21
35
43
68
37
56
52
12
26
19
71
39
58
66
57
32
44
63
29
59
51
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 0.51
11 0.06
2 -0.57
3 -0.57
6 0.28
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe

> <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>
0008345200000001

> <PUBCHEM_MMFF94_ENERGY>
12.87

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12468357955257765142
11132069 177 18408320003568252075
12932764 1 18335978684138521410
13296908 3 17918273155905353598
14325111 11 18060136552683657786
14445660 50 18343025488663029769
18186145 218 18343864398865676986
190213 19 16988844973203145890
20281407 28 18333731316709921715
20339313 130 16845299332582968696
20645477 70 16128097741596564700
22485316 2 18410849967065638691
22959321 105 15140969499213513931
3248919 1 17346022412228943222
57812782 119 14056995027326193826
74978 22 12247384726904675858

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.61
1.2
0.99
0.96
0.06
0.18
0.37
-0.57
-0.46
0.06
0.46
-0.11
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.311

> <PUBCHEM_SHAPE_VOLUME>
130.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$