12409825
  -OEChem-09042103363D

 23 22  0     0  0  0  0  0  0999 V2000
   -0.8541    1.2359    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    0.2222    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -0.4447   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -0.5984   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.3498    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.0239    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.9406    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.5959    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    0.7477   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.2293   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    0.3457    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.4574    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.5400   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147   -0.6839   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.6089    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    0.4336    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    1.3597   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.1444   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -1.9428    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -1.3251    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    1.0960   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    1.4868    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    0.6810   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12409825

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.15
4 0.06
6 0.49
7 -0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00BD5BE10000000D

> <PUBCHEM_MMFF94_ENERGY>
8.5782

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17967814950660814622
12932764 1 14996555248148407902
14325111 11 18411420600810452606
20201158 50 18343866606125647054
20279233 1 18272375269445643790
20645477 70 17988646229579292950
20719005 15 18408323302298437619
22485316 2 18343016701133827950
23402539 116 18409719660406098319
3248919 1 16056891255157219854

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.31
1.02
0.67
4.13
0.07
-0.01
0.67
-0.08
-0.49
0.02
-0.01
-0.02
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.505

> <PUBCHEM_SHAPE_VOLUME>
114.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$