135309
  -OEChem-04192412573D

 26 25  0     1  0  0  0  0  0999 V2000
    1.2740    1.8314   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    1.4016    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.4355   -0.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5410   -0.8885    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -0.1127   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.3822    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.5950    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    1.0099    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -1.0876   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    0.2587   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.4950   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -0.8101    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841   -1.9506    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -0.1524   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    0.9446    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -1.3127    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -2.4188   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726   -1.6306   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.6013    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.0917   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.8173   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -1.1480   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268   -0.1331    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.2629   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    1.2927    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.7539   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135309

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
26 0.5
3 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002108D00000001

> <PUBCHEM_MMFF94_ENERGY>
4.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17846780672126392366
12932764 1 16008738143972748719
13922767 16 18342450422601643467
14325111 11 18337390543390041743
14648413 74 17897174717242145085
14993402 34 17988929955034268966
18186145 218 18261101972937341807
18410436 195 18130786720451328000
20339313 130 18335993007780613573
20653091 64 18409736161739060242
20671657 1 18338241590716749701
20711985 327 15913326888289871299
21040471 1 17907295803622749480
23380061 81 18187372051461891541
3248919 1 18115578396191570947
5084963 1 18408604764469211819

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.91
1.57
0.85
5.8
0.57
-0.09
-1.27
0.73
-1.2
0
-0.24
0.26
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.531

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$